5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one

C17H14O7 — CID 163023602

IUPAC5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(C)c2)oc2cc(O)c(O)c(O)c2c1=O
InChIInChI=1S/C17H14O7/c1-7-5-8(3-4-9(7)18)16-17(23-2)15(22)12-11(24-16)6-10(19)13(20)14(12)21/h3-6,18-21H,1-2H3
InChIKeyFFWOPSHZQHKRCZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.60
Rot. Bonds2

About 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one

5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one (PubChem CID 163023602) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
PubChem CID163023602
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(C)c2)oc2cc(O)c(O)c(O)c2c1=O
InChIInChI=1S/C17H14O7/c1-7-5-8(3-4-9(7)18)16-17(23-2)15(22)12-11(24-16)6-10(19)13(20)14(12)21/h3-6,18-21H,1-2H3
InChIKeyFFWOPSHZQHKRCZ-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

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
CID 142903601
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-2-[3-(4-hydroxy-3-methylbut-2-enyl)-4-methoxyphenyl]-3,6-dimethoxychromen-4-one
CID 162906111
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one (CID 163023602) is 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one is COc1c(-c2ccc(O)c(C)c2)oc2cc(O)c(O)c(O)c2c1=O.
What is the InChIKey of 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one?
The InChIKey is FFWOPSHZQHKRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-7-5-8(3-4-9(7)18)16-17(23-2)15(22)12-11(24-16)6-10(19)13(20)14(12)21/h3-6,18-21H,1-2H3.
What are the key properties of 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one?
5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-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 5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one is sourced from PubChem (CID 163023602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).