6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C17H14O7 — CID 71436763

IUPAC6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCOc1cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c2cc1OC
InChIInChI=1S/C17H14O7/c1-22-15-5-9-10(18)6-13(24-14(9)7-16(15)23-2)8-3-11(19)17(21)12(20)4-8/h3-7,19-21H,1-2H3
InChIKeyCTILYKBMKBRHFG-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.59
Rot. Bonds3

About 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 71436763) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID71436763
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCOc1cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c2cc1OC
InChIInChI=1S/C17H14O7/c1-22-15-5-9-10(18)6-13(24-14(9)7-16(15)23-2)8-3-11(19)17(21)12(20)4-8/h3-7,19-21H,1-2H3
InChIKeyCTILYKBMKBRHFG-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

2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
6,7-dimethoxy-2-[4-(4-methoxyphenyl)phenyl]chromen-4-one
CID 155754088
6-fluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 177477237
6-amino-2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 72705992
6,7-dimethoxy-2-[4-(pyrrolidin-1-ylmethyl)phenyl]chromen-4-one
CID 118708574
6,7,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14825139
N-(7-methoxy-4-oxo-2-phenylchromen-6-yl)acetamide
CID 121366062
5,7-dihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 15838821
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
6-ethyl-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 28811781
6-bromo-2-(5-hydroxy-4-methoxy-2-pyridinyl)-7-methoxychromen-4-one
CID 171642139
7-methoxy-2-(3-methoxyphenyl)-6-methylchromen-4-one
CID 134910542

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 71436763) is 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is COc1cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is CTILYKBMKBRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-22-15-5-9-10(18)6-13(24-14(9)7-16(15)23-2)8-3-11(19)17(21)12(20)4-8/h3-7,19-21H,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
6,7-dimethoxy-2-(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 6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 71436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).