(1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Basic information
- CAS
534-61-2- Standard SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O- InChIKey
CWVRJTMFETXNAD-HLSYRSCKSA-N- Molecular formula
- C16H18O9
- Average molar mass
- 354.31 g/mol
- Monoisotopic mass
- 354.09508215
Overview
E-γ-curcumen-12-ol has been reported in Hoya australis with data available.
Names & identifiers
- Preferred name
- (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- IUPAC
- (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- English name
- [1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
- Molecular formula
- C16H18O9
- Molecular weight
- 354.31
Names & synonyms
(1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-(1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid(1S,3R,4S,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acidIsochlorogenicIsochlorogenicaciIsochlorogensaureISOCHLOROGENIC ACID A(RG)3-O-Caffeoylquinic acid methyester1S-(1?,3?,4?,5?)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid(1S)-3β-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1α,4β,5α-trihydroxycyclohexane-1β-carboxylic acidCyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
Show more names
1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 665 · 665.0±55.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- solubility
- 51.6 mg/ml · >51.6mg/ml in DMSO
- form
- powder
- pka
- 3.91 · 3.91±0.50(Predicted)
- color
- White
- LogP
- -0.356 · -0.356 (est)
- CAS DataBase Reference
- 534 · 534-61-2
- FDA UNII
- 178 AQM8R56 · 178AQM8R56
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