Basic information
- CAS
33981-79-2- Standard SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C2(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1- InChIKey
SLVPCYNKKSBCNL-DKLMTRRASA-N- Molecular formula
- C40H58O3
- Average molar mass
- 586.9 g/mol
- Monoisotopic mass
- 586.43859571
Overview
reduction product of capsanthin
Names & identifiers
- Preferred name
- Capsanthol
- IUPAC
- 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
- English name
- capsanthol
- Molecular formula
- C40H58O3
- Molecular weight
- 586.89
Names & synonyms
Capsanthol33981-79-2RefChem:123317beta,kappa-Carotene-3,3',6'-triol4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol3-Cyclohexen-1-ol, 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-hydroxy-19-(4-hydroxy-1,2,2-trimethylcyclopentyl)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-nonadecanonaen-1-yl]-3,5,5-trimethyl-
Database identifiers
- CAS
33981-79-2- PubChem CID
- 6450010
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Melting point
- 180 · 180-182 °C
- Boiling point
- 725.4 · 725.4±45.0 °C(Predicted)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
- pka
- 14.09 · 14.09±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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