Butanoic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-trans)-
Basic information
- CAS
71634-78-1- Standard SMILES
CCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1- InChIKey
FPFWHHSSMGSQHQ-PKOBYXMFSA-N- Molecular formula
- C19H20O7
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.12090297
Names & identifiers
- Preferred name
- Butanoic 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] butanoate
Names & synonyms
71634-78-1Butanoic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-trans)-SCHEMBL3869927DTXSID80221877(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL BUTANOATE
Database identifiers
- CAS
71634-78-1- PubChem CID
- 156192
- DTXSID
DTXSID80221877- Nikkaji
- J1.969.053I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 485
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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