(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one

C17H16O7 — CID 56850105

IUPAC(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(OC)c3O)O2)cc1O
InChIInChI=1S/C17H16O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-5,7,13,18,20-21H,6H2,1-2H3/t13-/m0/s1
InChIKeyULPQHMDKVFDVPC-ZDUSSCGKSA-N
MW332.31 g/mol
LogP2.53
Rot. Bonds3

About (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one (PubChem CID 56850105) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
PubChem CID56850105
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(OC)c3O)O2)cc1O
InChIInChI=1S/C17H16O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-5,7,13,18,20-21H,6H2,1-2H3/t13-/m0/s1
InChIKeyULPQHMDKVFDVPC-ZDUSSCGKSA-N
XLogP2.53
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one (CID 56850105) is (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(OC)c3O)O2)cc1O.
What is the InChIKey of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is ULPQHMDKVFDVPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-5,7,13,18,20-21H,6H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 332.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 56850105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).