(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one

C17H16O6 — CID 26235904

IUPAC(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccccc1)CO2
InChIInChI=1S/C17H16O6/c1-22-17-11(18)7-12-13(16(17)21)15(20)10(8-23-12)14(19)9-5-3-2-4-6-9/h2-7,10,14,18-19,21H,8H2,1H3/t10-,14+/m0/s1
InChIKeyHQZPRVYXHWQSHG-IINYFYTJSA-N
MW316.31 g/mol
LogP2.03
Rot. Bonds3

About (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one

(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one (PubChem CID 26235904) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
PubChem CID26235904
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccccc1)CO2
InChIInChI=1S/C17H16O6/c1-22-17-11(18)7-12-13(16(17)21)15(20)10(8-23-12)14(19)9-5-3-2-4-6-9/h2-7,10,14,18-19,21H,8H2,1H3/t10-,14+/m0/s1
InChIKeyHQZPRVYXHWQSHG-IINYFYTJSA-N
XLogP2.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one (CID 26235904) is (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one is COc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccccc1)CO2.
What is the InChIKey of (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is HQZPRVYXHWQSHG-IINYFYTJSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-17-11(18)7-12-13(16(17)21)15(20)10(8-23-12)14(19)9-5-3-2-4-6-9/h2-7,10,14,18-19,21H,8H2,1H3/t10-,14+/m0/s1.
What are the key properties of (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one?
(3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-dihydroxy-3-[(S)-hydroxy(phenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 26235904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).