Benzeneacetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-trans)-
Basic information
- CAS
71627-91-3- Standard SMILES
O=C(Cc1ccccc1)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1- InChIKey
KDZJCTWPFIDOQW-JTHBVZDNSA-N- Molecular formula
- C23H20O7
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.12090297
Names & identifiers
- Preferred name
- Benzeneacetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-trans)-
- IUPAC
- [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-phenylacetate
Names & synonyms
71627-91-3Benzeneacetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-trans)-DTXSID30221867(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl phenylacetate
Database identifiers
- CAS
71627-91-3- PubChem CID
- 155659
- DTXSID
DTXSID30221867
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 578
Experimental & physicochemical properties
LogP3.09
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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