(-)-Carinol
Basic information
- CAS
58139-12-1- Standard SMILES
COc1cc(C[C@@H](CO)[C@](O)(CO)Cc2ccc(O)c(OC)c2)ccc1O- InChIKey
INPPVVSEQRZCLJ-MGPUTAFESA-N- Molecular formula
- C20H26O7
- Average molar mass
- 378.4 g/mol
- Monoisotopic mass
- 378.16785316
Overview
(-)-Carinol has been reported in Carissa carandas, Carissa spinarum, and Berberis koreana with data available.
Names & identifiers
- Preferred name
- (-)-Carinol
- IUPAC
- (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol
- English name
- Alashinol G
- Molecular formula
- C20H26O7
- Molecular weight
- 378.42
Names & synonyms
(-)-Carinol(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol(2S,3S)-2,3-bis((4-hydroxy-3-methoxyphenyl)methyl)butane-1,2,4-triolRefChem:67756Alashinol G(2S,3S)-2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,2,4-triolorb1296877orb3178446SCHEMBL1905743CHEMBL1760592NSC722053TN7089
Show more names
Alashinol G，(-)-carinolAlashinol G, 10 mM in DMSO
NSC-722053TN12056TS-10205CS-02138661,2,4-Butanetriol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2S,3S)-
Database identifiers
- CAS
58139-12-1- PubChem CID
- 405099
- ChEMBL
CHEMBL1760592
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 655.1 · 655.1±55.0 °C(Predicted)
- Density
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- pka
- 10.11 · 10.11±0.20(Predicted)
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Related reactions
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Compound notes
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