5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one

C17H14O7 — CID 141204632

IUPAC5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(-c3cc(O)c(O)c(O)c3)coc2c1
InChIInChI=1S/C17H14O7/c1-22-9-5-13(23-2)15-14(6-9)24-7-10(16(15)20)8-3-11(18)17(21)12(19)4-8/h3-7,18-19,21H,1-2H3
InChIKeyRWFPHZZVULHJDJ-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.59
Rot. Bonds3

About 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one

5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 141204632) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID141204632
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(-c3cc(O)c(O)c(O)c3)coc2c1
InChIInChI=1S/C17H14O7/c1-22-9-5-13(23-2)15-14(6-9)24-7-10(16(15)20)8-3-11(18)17(21)12(19)4-8/h3-7,18-19,21H,1-2H3
InChIKeyRWFPHZZVULHJDJ-UHFFFAOYSA-N
XLogP2.59
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.59
H-Bond Donors ≤ 53
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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Related Compounds

5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
CID 5464170
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10830108
3-(5-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dimethoxychromen-4-one
CID 101137056
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)-6-methoxychromen-4-one
CID 16743458
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one
CID 46928809
3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 162902064
3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 10413856
5-hydroxy-3-(2-hydroxyphenyl)-6,7-dimethoxychromen-4-one
CID 5491550
7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-methoxyphenyl)chromen-4-one
CID 169433907
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 141204632) is 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(-c3cc(O)c(O)c(O)c3)coc2c1.
What is the InChIKey of 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is RWFPHZZVULHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-22-9-5-13(23-2)15-14(6-9)24-7-10(16(15)20)8-3-11(18)17(21)12(19)4-8/h3-7,18-19,21H,1-2H3.
What are the key properties of 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one?
5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 330.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 141204632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).