Basic information
- CAS
1201942-93-9- Standard SMILES
COc1cc([C@H]2c3c(cc(O)c(O)c3O)C(=O)O[C@@H]2C)ccc1O- InChIKey
AHKASOBSHARJFA-UHLUBPPHSA-N- Molecular formula
- C17H16O7
- Average molar mass
- 332.3 g/mol
- Monoisotopic mass
- 332.08960285
Overview
See also: Paeonia lactiflora root (part of).
Names & identifiers
- Preferred name
- 3-Methyl-3,4-dihydro-5,6,7-trihydroxy-4-(30-methoxy-40-hydroxyphenyl)-1H-(2)-benzopyran-1-one, (3R,4S)-
- IUPAC
- (3R,4S)-5,6,7-trihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-3,4-dihydroisochromen-1-one
Names & synonyms
B96PD22ZVQ(3R,4S)-3-Methyl-3,4-dihydro-5,6,7-trihydroxy-4-(30-methoxy-40-hydroxyphenyl)-1H-(2)-benzopyran-1-one1201942-93-91H-2-Benzopyran-1-one, 3,4-dihydro-5,6,7-trihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-, (3R,4S)-3-Methyl-3,4-dihydro-5,6,7-trihydroxy-4-(30-methoxy-40-hydroxyphenyl)-1H-(2)-benzopyran-1-one, (3R,4S)-RefChem:25963UNII-B96PD22ZVQ(3r,4s)-3-methyl-3,4-dihydro-5,6,7-trihydroxy-4-(3'-methoxy-4'-hydroxyphenyl)-1h-[2]-benzopyran-1-one
Database identifiers
- CAS
1201942-93-9- PubChem CID
- 91558030
- UNII
- B96PD22ZVQ
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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