(2R,3R)-2-(3,4-Dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one

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Basic information

CAS: 71106-82-6
Standard SMILES: COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(O)c1O
InChIKey: MIEZPHMCERQLMT-JKSUJKDBSA-N
Molecular formula: C16H14O8
Average molar mass: 334.28 g/mol
Monoisotopic mass: 334.0688674

Overview

from seed and fruit of Hovenia dulcis; Hovenitin I & II are (2R,3R) & (2R,3S) isomers respectively; RN refers to Hovenitin I; structure given in first source

Names & identifiers

Preferred name: (2R,3R)-2-(3,4-Dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
IUPAC: (2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Names & synonyms

Hovenitin I71106-82-6GE34SF5GC54H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-trans)-RefChem:9058362-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one(2R,3R)-2-(3,4-Dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-oneHovenitin IIE5D3BQ2LSF(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-oneSCHEMBL30152781SCHEMBL30152833

Show more names

DTXSID909914182-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-1-benzopyran-4-one(2R,3R)-2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-1-benzopyran-4-one(2R,3R)-2-(3-METHOXY-4,5-BIS(OXIDANYL)PHENYL)-3,5,7-TRIS(OXIDANYL)-2,3-DIHYDROCHROMEN-4-ONE2-(3,4-Dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one, (2R,3R)-rel-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-5-methoxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-rel-918314-34-8

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 137 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 471

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