6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

C16H12O6 — CID 16657777

IUPAC6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(O)c(O)c(O)c3o2)cc1
InChIInChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(17)10-6-12(18)14(19)15(20)16(10)22-13/h2-7,18-20H,1H3
InChIKeyYXKBIVMXBJYKCD-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.59
Rot. Bonds2

About 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 16657777) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID16657777
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(O)c(O)c(O)c3o2)cc1
InChIInChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(17)10-6-12(18)14(19)15(20)16(10)22-13/h2-7,18-20H,1H3
InChIKeyYXKBIVMXBJYKCD-UHFFFAOYSA-N
XLogP2.59
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-olate
CID 164575986
6,8-difluoro-2-(4-methoxyphenyl)chromen-4-one
CID 171716334
6,7,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14825139
7-hydroxy-8-[[7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-2-(4-methoxyphenyl)chromen-4-one
CID 91431770
6,8-diamino-2-(4-methoxyphenyl)chromen-4-one
CID 139992876
8-bromo-5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 15870477
4,9,14-tris(4-methoxyphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102345821
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
7-hydroxy-5,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-6-sulfonic acid
CID 102584177
6,7-dimethoxy-2-(4-methoxyphenyl)-5,8-dimethylchromen-4-one
CID 145159791
5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
CID 175811145
6,7-dimethoxy-2-[4-(4-methoxyphenyl)phenyl]chromen-4-one
CID 155754088

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one (CID 16657777) is 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3cc(O)c(O)c(O)c3o2)cc1.
What is the InChIKey of 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is YXKBIVMXBJYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(17)10-6-12(18)14(19)15(20)16(10)22-13/h2-7,18-20H,1H3.
What are the key properties of 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 300.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 16657777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).