4-[(3S,5S)-3-(Acetyloxy)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]-1,2-benzenediol
Basic information
- CAS
1269839-28-2- Standard SMILES
CC(=O)O[C@@H](CCc1ccc(O)c(O)c1)C[C@@H](O)CCc1ccc(O)cc1- InChIKey
WFGFERPBWVNUAJ-OALUTQOASA-N- Molecular formula
- C21H26O6
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.17293854
Overview
4-[(3S,5S)-3-(Acetyloxy)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]-1,2-benzenediol has been reported in Curcuma kwangsiensis with data available.
Names & identifiers
- Preferred name
- 4-[(3S,5S)-3-(Acetyloxy)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]-1,2-benzenediol
- IUPAC
- [(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate
Names & synonyms
CHEMBL1824576DTXSID0011390184-[(3S,5S)-3-(Acetyloxy)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]-1,2-benzenediol1269839-28-2(3S,5S)-1-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl acetate
Database identifiers
- CAS
1269839-28-2- PubChem CID
- 54577124
- DTXSID
DTXSID001139018- ChEMBL
CHEMBL1824576
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 434
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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