4H-1-Benzopyran-4-one, 2-[4-[3-I(2)-D-glucopyranosyl-2,4,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]phenoxy]phenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
Basic information
- CAS
77782-91-3- Standard SMILES
O=C1CC(c2ccc(Oc3c(O)c(C(=O)C=Cc4ccc(O)cc4)c(O)c(C4OC(CO)C(O)C(O)C4O)c3O)cc2)Oc2cc(O)cc(O)c21- InChIKey
QAYDNOZSJGIPSH-UHFFFAOYSA-N- Molecular formula
- C36H32O15
- Average molar mass
- 704.6 g/mol
- Monoisotopic mass
- 704.17412031
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-4-one, 2-[4-[3-I(2)-D-glucopyranosyl-2,4,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]phenoxy]phenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
- IUPAC
- 5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
Names & synonyms
DTXSID0010995914H-1-Benzopyran-4-one, 2-[4-[3-I(2)-D-glucopyranosyl-2,4,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]phenoxy]phenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
Database identifiers
- CAS
77782-91-3- PubChem CID
- 78410071
- DTXSID
DTXSID001099591
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 264 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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