5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one

C16H12O5 — CID 162817904

IUPAC5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
SMILESCc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O
InChIInChI=1S/C16H12O5/c1-8-6-13-14(16(20)15(8)19)11(18)7-12(21-13)9-2-4-10(17)5-3-9/h2-7,17,19-20H,1H3
InChIKeyMULCLRPFBZDKHF-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.89
Rot. Bonds1

About 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one (PubChem CID 162817904) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
PubChem CID162817904
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
SMILESCc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O
InChIInChI=1S/C16H12O5/c1-8-6-13-14(16(20)15(8)19)11(18)7-12(21-13)9-2-4-10(17)5-3-9/h2-7,17,19-20H,1H3
InChIKeyMULCLRPFBZDKHF-UHFFFAOYSA-N
XLogP2.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethylchromen-4-one
CID 95048626
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-nitrosochromen-4-one
CID 130383696
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 157268055
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 15389226
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398
2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
CID 131834556

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one?
The IUPAC name of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one (CID 162817904) is 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one?
The canonical SMILES for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one is Cc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O.
What is the InChIKey of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one?
The InChIKey is MULCLRPFBZDKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-8-6-13-14(16(20)15(8)19)11(18)7-12(21-13)9-2-4-10(17)5-3-9/h2-7,17,19-20H,1H3.
What are the key properties of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one?
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one is sourced from PubChem (CID 162817904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).