2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one

C17H14O7 — CID 46913430

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
SMILESCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1C
InChIInChI=1S/C17H14O7/c1-7-12(23-2)6-11(20)13-14(21)15(22)17(24-16(7)13)8-3-4-9(18)10(19)5-8/h3-6,18-20,22H,1-2H3
InChIKeyKVGDVJNIGNIRTB-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.60
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one (PubChem CID 46913430) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
PubChem CID46913430
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
SMILESCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1C
InChIInChI=1S/C17H14O7/c1-7-12(23-2)6-11(20)13-14(21)15(22)17(24-16(7)13)8-3-4-9(18)10(19)5-8/h3-6,18-20,22H,1-2H3
InChIKeyKVGDVJNIGNIRTB-UHFFFAOYSA-N
XLogP2.60
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.60
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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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
CID 14873686
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 178063472
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 56617277
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162848389
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488033
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 71826836

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one (CID 46913430) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one is COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1C.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one?
The InChIKey is KVGDVJNIGNIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-7-12(23-2)6-11(20)13-14(21)15(22)17(24-16(7)13)8-3-4-9(18)10(19)5-8/h3-6,18-20,22H,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one has a molecular weight of 330.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one is sourced from PubChem (CID 46913430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).