Molecular formula
C33H37N3O9S3

SMILES
C[C@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H](/C=C(/CC[C@@]3(CC(=O)N1)[C@@](C(=O)SS3=O)(C)O)\C)OC(=O)CCNC(=O)OCC4=CC=CC=C4

Fragrance
Roasted	49.39%
Odorless	47.39%
Meaty	39.48%
Nutty	34.67%
Savory	31.6%
Cooked	30.83%
Popcorn	28.35%
Burnt	23.74%
Caramellic	22.08%
Beefy	17.73%

 

Flavor
Bitter	56.11%
Odorless	26.21%
Very mild	21.85%
Fruity	20.78%
Taco	20.0%
Orange flower	19.52%
Seedy	19.36%
Extremely sweet	19.35%
Cotton candy	19.34%
Bread crust	19.29%

 

Odor impact est.
Low

XLogP3-AA
2.4

pKa est.
3.0 (strong acid)

Molecular weight
715.9 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
1046°C

Flash point

• 274.82 ˚C est.

• CHEMBL554703

The compound [(2S,4'R,6R,9E,11R,13E,15Z)-4'-hydroxy-2,4',9-trimethyl-1',3',4,12-tetraoxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-11-yl] 3-(phenylmethoxycarbonylamino)propanoate is primarily used in chemical synthesis as a specialized intermediate and a chiral building block for medicinal chemistry research; it can serve as a protected amino acid derivative for peptide coupling steps and is commonly evaluated as a precursor for the synthesis of complex heterocyclic frameworks that support pharmaceutical chemistry; in addition, the compound may find applications in polymer science and advanced materials as a functional monomer or crosslinking precursor, and can be used as a ligand or catalyst in challenging organic transformations.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2.83
methanol	9.56
isopropanol	1.61
water	0.01
ethyl acetate	3.5
n-propanol	3.53
acetone	9.36
n-butanol	2.47
acetonitrile	2.91
DMF	97.95
toluene	0.94
isobutanol	1.66
1,4-dioxane	11.1
methyl acetate	6.31
THF	28.8
2-butanone	10.58
n-pentanol	2.01
sec-butanol	1.84
n-hexane	0.02
ethylene glycol	2.11
NMP	106.57
cyclohexane	0.04
DMSO	33.62
n-butyl acetate	1.9
n-octanol	1.48
chloroform	23.08
n-propyl acetate	2.86
acetic acid	21.1
dichloromethane	15.06
cyclohexanone	19.9
propylene glycol	4.78
isopropyl acetate	1.86
DMAc	106.03
2-ethoxyethanol	11.85
isopentanol	1.4
n-heptane	0.03
ethyl formate	6.27
1,2-dichloroethane	5.04
n-hexanol	1.09
2-methoxyethanol	24.13
isobutyl acetate	1.42
tetrachloromethane	0.82
n-pentyl acetate	3.43
transcutol	12.51
n-heptanol	1.58
ethylbenzene	0.38
MIBK	2.17
2-propoxyethanol	11.9
tert-butanol	1.11
MTBE	0.87
2-butoxyethanol	9.11
propionic acid	8.17
o-xylene	0.52
formic acid	13.8
diethyl ether	1.12
m-xylene	0.44
p-xylene	0.56
chlorobenzene	2.36
dimethyl carbonate	8.79
n-octane	0.02
formamide	17.01
cyclopentanone	34.93
2-pentanone	5.53
anisole	2.67
cyclopentyl methyl ether	3.56
gamma-butyrolactone	35.6
1-methoxy-2-propanol	15.14
pyridine	15.42
3-pentanone	4.41
furfural	39.06
n-dodecane	0.02
diethylene glycol	8.86
diisopropyl ether	0.17
tert-amyl alcohol	1.31
acetylacetone	9.48
n-hexadecane	0.03
acetophenone	5.09
methyl propionate	7.12
isopentyl acetate	1.59
trichloroethylene	25.08
n-nonanol	1.56
cyclohexanol	1.85
benzyl alcohol	4.61
2-ethylhexanol	0.59
isooctanol	1.06
dipropyl ether	0.88
1,2-dichlorobenzene	2.43
ethyl lactate	4.42
propylene carbonate	12.41
n-methylformamide	29.43
2-pentanol	0.88
n-pentane	0.02
1-propoxy-2-propanol	6.06
1-methoxy-2-propyl acetate	4.5
2-(2-methoxypropoxy) propanol	7.49
mesitylene	0.2
ε-caprolactone	16.49
p-cymene	0.24
epichlorohydrin	31.16
1,1,1-trichloroethane	3.22
2-aminoethanol	5.29
morpholine-4-carbaldehyde	70.68
sulfolane	60.44
2,2,4-trimethylpentane	0.02
2-methyltetrahydrofuran	6.58
n-hexyl acetate	3.82
isooctane	0.01
2-(2-butoxyethoxy)ethanol	8.99
sec-butyl acetate	1.43
tert-butyl acetate	1.77
decalin	0.03
glycerin	12.59
diglyme	17.44
acrylic acid	12.76
isopropyl myristate	0.94
n-butyric acid	8.69
acetyl acetate	3.1
di(2-ethylhexyl) phthalate	2.52
ethyl propionate	2.65
nitromethane	41.61
1,2-diethoxyethane	2.53
benzonitrile	4.02
trioctyl phosphate	1.41
1-bromopropane	1.3
gamma-valerolactone	82.82
n-decanol	0.88
triethyl phosphate	1.35
4-methyl-2-pentanol	0.45
propionitrile	3.15
vinylene carbonate	16.04
1,1,2-trichlorotrifluoroethane	53.95
DMS	3.99
cumene	0.23
2-octanol	0.84
2-hexanone	4.24
octyl acetate	1.86
limonene	0.35
1,2-dimethoxyethane	17.39
ethyl orthosilicate	1.14
tributyl phosphate	1.4
diacetone alcohol	5.52
N,N-dimethylaniline	1.95
acrylonitrile	7.8
aniline	3.11
1,3-propanediol	6.68
bromobenzene	1.96
dibromomethane	5.06
1,1,2,2-tetrachloroethane	17.55
2-methyl-cyclohexyl acetate	2.03
tetrabutyl urea	3.17
diisobutyl methanol	0.24
2-phenylethanol	3.16
styrene	0.61
dioctyl adipate	2.52
dimethyl sulfate	19.38
ethyl butyrate	1.81
methyl lactate	12.01
butyl lactate	5.09
diethyl carbonate	1.34
propanediol butyl ether	8.95
triethyl orthoformate	1.86
p-tert-butyltoluene	0.21
methyl 4-tert-butylbenzoate	5.31
morpholine	18.1
tert-butylamine	0.29
n-dodecanol	0.51
dimethoxymethane	21.91
ethylene carbonate	9.66
cyrene	16.93
2-ethoxyethyl acetate	6.2
2-ethylhexyl acetate	1.3
1,2,4-trichlorobenzene	4.35
4-methylpyridine	9.3
dibutyl ether	0.84
2,6-dimethyl-4-heptanol	0.24
DEF	13.1
dimethyl isosorbide	11.36
tetrachloroethylene	7.95
eugenol	7.52
triacetin	6.13
span 80	6.77
1,4-butanediol	3.03
1,1-dichloroethane	3.52
2-methyl-1-pentanol	1.3
methyl formate	20.9
2-methyl-1-butanol	1.61
n-decane	0.05
butyronitrile	2.64
3,7-dimethyl-1-octanol	0.76
1-chlorooctane	0.4
1-chlorotetradecane	0.12
n-nonane	0.03
undecane	0.03
tert-butylcyclohexane	0.02
cyclooctane	0.02
cyclopentanol	4.05
tetrahydropyran	5.11
tert-amyl methyl ether	1.01
2,5,8-trioxanonane	11.3
1-hexene	0.15
2-isopropoxyethanol	5.52
2,2,2-trifluoroethanol	7.71
methyl butyrate	4.75

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