2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one
Basic information
- CAS
95272-99-4- Standard SMILES
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2- InChIKey
AESMRHCYHARBLU-UHFFFAOYSA-N- Molecular formula
- C17H16O6
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.09468823
Overview
RN given refers to (+-)-isomers; RN for cpd without isomeric designation not avail 5/91; structure given in first source
Names & identifiers
- Preferred name
- 2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one
- IUPAC
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Names & synonyms
Cyrtominetin95272-99-43-hydroxyfarrerolIdb 10312-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one3AHX389XV3RefChem:9091882-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one305-910-4MEGxp0_000359SCHEMBL1201687CHEMBL1224646
Show more names
SCHEMBL29657275SCHEMBL30846161DTXSID80915042AESMRHCYHARBLU-UHFFFAOYSA-NEINECS 305-910-42-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethylchroman-4-oneLMPK121404132-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
Database identifiers
- CAS
95272-99-4- PubChem CID
- 125309
- DTXSID
DTXSID80915042- ChEMBL
CHEMBL1224646- EC Number
- 305-910-4
- Nikkaji
- J2.346.322I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 454
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavanones [PK1214]
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Compound notes
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