3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Basic information
- CAS
353521-17-2- Standard SMILES
O=C(OC1COc2ccccc2C1)c1cc(O)c(O)c(O)c1- InChIKey
DHZFJGMXZNYFJY-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903816
Names & identifiers
- Preferred name
- 3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
- IUPAC
- 3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Names & synonyms
CHEMBL1473363,4-Dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoatechroman-3-yl 3,4,5-trihydroxybenzoate3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate353521-17-2SCHEMBL30509918DTXSID90333192BDBM501096943,4,5-Trihydroxy-benzoic acid chroman-3-yl ester
Database identifiers
- CAS
353521-17-2- PubChem CID
- 489304
- DTXSID
DTXSID90333192- ChEMBL
CHEMBL147336- Nikkaji
- J1.622.283F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 388
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Compound notes
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