Molecular formula
C30H34O13

SMILES
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

Fragrance
Odorless	55.56%
Spicy	27.49%
Sweet	26.77%
Woody	22.18%
Nutty	19.41%
Mint	18.73%
Burnt	18.52%
Cooling	17.2%
Roasted	15.72%
Bitter	14.8%

 

Flavor
Bitter	95.09%
Cedarleaf	20.47%
Bland	20.31%
Sweet-like	19.96%
Lovage	18.09%
Parsley	17.85%
Ripe apricot	17.84%
Nitrile	17.62%
Red fruit	17.51%
Basil	17.33%

 

Odor impact est.
Low

pKa est.
6.16 (neutral)

Molecular weight
602.6 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately fast

Boiling point est.
790°C

Flash point

• 154.01 ˚C est.

1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione is a stereochemically defined multi-ring scaffold typically used as a building block in fine-chemical synthesis. In industrial contexts it may serve as a chiral intermediate for the preparation of complex pharmaceutical and agrochemical compounds; as a reactive monomer or crosslinkable unit in specialty polymers, coatings, and adhesive formulations; and as a scaffold for diversification in pharmaceutical and agrochemical research.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1.55
methanol	4.48
isopropanol	1.73
water	0.06
ethyl acetate	9.07
n-propanol	1.49
acetone	18.59
n-butanol	1.74
acetonitrile	12.32
DMF	33.37
toluene	3.89
isobutanol	1.38
1,4-dioxane	17.88
methyl acetate	10.91
THF	27.0
2-butanone	13.18
n-pentanol	1.43
sec-butanol	1.2
n-hexane	0.04
ethylene glycol	1.98
NMP	38.31
cyclohexane	0.19
DMSO	60.29
n-butyl acetate	7.98
n-octanol	2.02
chloroform	13.42
n-propyl acetate	6.89
acetic acid	6.77
dichloromethane	11.81
cyclohexanone	26.16
propylene glycol	1.03
isopropyl acetate	8.26
DMAc	36.84
2-ethoxyethanol	8.43
isopentanol	2.68
n-heptane	0.07
ethyl formate	8.57
1,2-dichloroethane	8.51
n-hexanol	3.05
2-methoxyethanol	16.4
isobutyl acetate	4.83
tetrachloromethane	2.05
n-pentyl acetate	6.13
transcutol	12.97
n-heptanol	2.81
ethylbenzene	1.91
MIBK	9.6
2-propoxyethanol	16.65
tert-butanol	3.42
MTBE	1.81
2-butoxyethanol	10.23
propionic acid	3.95
o-xylene	2.8
formic acid	8.18
diethyl ether	2.21
m-xylene	2.49
p-xylene	3.4
chlorobenzene	6.06
dimethyl carbonate	10.89
n-octane	0.05
formamide	17.2
cyclopentanone	33.6
2-pentanone	10.78
anisole	6.01
cyclopentyl methyl ether	5.6
gamma-butyrolactone	31.87
1-methoxy-2-propanol	11.81
pyridine	16.39
3-pentanone	8.43
furfural	32.53
n-dodecane	0.08
diethylene glycol	18.35
diisopropyl ether	0.95
tert-amyl alcohol	2.15
acetylacetone	26.19
n-hexadecane	0.1
acetophenone	11.21
methyl propionate	9.21
isopentyl acetate	8.37
trichloroethylene	21.04
n-nonanol	2.48
cyclohexanol	2.57
benzyl alcohol	6.0
2-ethylhexanol	2.34
isooctanol	2.58
dipropyl ether	1.65
1,2-dichlorobenzene	7.13
ethyl lactate	6.26
propylene carbonate	15.16
n-methylformamide	14.74
2-pentanol	1.08
n-pentane	0.04
1-propoxy-2-propanol	9.32
1-methoxy-2-propyl acetate	13.9
2-(2-methoxypropoxy) propanol	11.54
mesitylene	1.69
ε-caprolactone	16.26
p-cymene	2.09
epichlorohydrin	28.2
1,1,1-trichloroethane	7.29
2-aminoethanol	2.29
morpholine-4-carbaldehyde	35.42
sulfolane	47.34
2,2,4-trimethylpentane	0.05
2-methyltetrahydrofuran	8.6
n-hexyl acetate	7.23
isooctane	0.06
2-(2-butoxyethoxy)ethanol	11.59
sec-butyl acetate	4.69
tert-butyl acetate	9.3
decalin	0.2
glycerin	5.44
diglyme	23.7
acrylic acid	5.68
isopropyl myristate	3.58
n-butyric acid	6.15
acetyl acetate	12.33
di(2-ethylhexyl) phthalate	5.9
ethyl propionate	6.93
nitromethane	32.56
1,2-diethoxyethane	4.89
benzonitrile	11.63
trioctyl phosphate	4.23
1-bromopropane	2.18
gamma-valerolactone	43.08
n-decanol	1.77
triethyl phosphate	5.46
4-methyl-2-pentanol	1.63
propionitrile	7.38
vinylene carbonate	17.27
1,1,2-trichlorotrifluoroethane	24.51
DMS	10.61
cumene	1.52
2-octanol	1.53
2-hexanone	8.52
octyl acetate	4.71
limonene	2.16
1,2-dimethoxyethane	20.48
ethyl orthosilicate	4.35
tributyl phosphate	4.44
diacetone alcohol	14.38
N,N-dimethylaniline	4.29
acrylonitrile	13.95
aniline	5.1
1,3-propanediol	4.96
bromobenzene	5.83
dibromomethane	6.06
1,1,2,2-tetrachloroethane	14.47
2-methyl-cyclohexyl acetate	7.92
tetrabutyl urea	7.77
diisobutyl methanol	1.82
2-phenylethanol	10.19
styrene	2.03
dioctyl adipate	5.99
dimethyl sulfate	22.77
ethyl butyrate	6.32
methyl lactate	9.83
butyl lactate	6.42
diethyl carbonate	5.54
propanediol butyl ether	6.14
triethyl orthoformate	5.01
p-tert-butyltoluene	1.91
methyl 4-tert-butylbenzoate	11.56
morpholine	13.89
tert-butylamine	1.1
n-dodecanol	1.24
dimethoxymethane	21.01
ethylene carbonate	13.99
cyrene	18.41
2-ethoxyethyl acetate	9.58
2-ethylhexyl acetate	6.45
1,2,4-trichlorobenzene	9.41
4-methylpyridine	14.05
dibutyl ether	1.47
2,6-dimethyl-4-heptanol	1.82
DEF	12.08
dimethyl isosorbide	21.17
tetrachloroethylene	10.31
eugenol	12.51
triacetin	9.49
span 80	7.31
1,4-butanediol	2.14
1,1-dichloroethane	5.35
2-methyl-1-pentanol	2.03
methyl formate	15.23
2-methyl-1-butanol	1.64
n-decane	0.13
butyronitrile	5.84
3,7-dimethyl-1-octanol	2.39
1-chlorooctane	0.87
1-chlorotetradecane	0.45
n-nonane	0.08
undecane	0.1
tert-butylcyclohexane	0.14
cyclooctane	0.08
cyclopentanol	3.54
tetrahydropyran	6.71
tert-amyl methyl ether	1.74
2,5,8-trioxanonane	17.86
1-hexene	0.25
2-isopropoxyethanol	6.42
2,2,2-trifluoroethanol	7.93
methyl butyrate	8.92

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