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

C17H16O7 — CID 14159191

IUPAC3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc2c(c1O)C(=O)C(Cc1ccc(O)c(O)c1)CO2
InChIInChI=1S/C17H16O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-20,22H,4,7H2,1H3
InChIKeyWZVYGIVWEHBCFU-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.95
Rot. Bonds3

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

3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one (PubChem CID 14159191) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one
PubChem CID14159191
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc2c(c1O)C(=O)C(Cc1ccc(O)c(O)c1)CO2
InChIInChI=1S/C17H16O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-20,22H,4,7H2,1H3
InChIKeyWZVYGIVWEHBCFU-UHFFFAOYSA-N
XLogP1.95
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one (CID 14159191) is 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one is COc1c(O)cc2c(c1O)C(=O)C(Cc1ccc(O)c(O)c1)CO2.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is WZVYGIVWEHBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-20,22H,4,7H2,1H3.
What are the key properties of 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one?
3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 332.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 14159191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).