3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

C17H14O8 — CID 141478271

IUPAC3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3ccc(O)c(O)c3c(=O)c2O)cc(OC)c1O
InChIInChI=1S/C17H14O8/c1-23-10-5-7(6-11(24-2)14(10)20)17-16(22)15(21)12-9(25-17)4-3-8(18)13(12)19/h3-6,18-20,22H,1-2H3
InChIKeyKMZQTSPTBCTYOF-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.30
Rot. Bonds3

About 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one (PubChem CID 141478271) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
PubChem CID141478271
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3ccc(O)c(O)c3c(=O)c2O)cc(OC)c1O
InChIInChI=1S/C17H14O8/c1-23-10-5-7(6-11(24-2)14(10)20)17-16(22)15(21)12-9(25-17)4-3-8(18)13(12)19/h3-6,18-20,22H,1-2H3
InChIKeyKMZQTSPTBCTYOF-UHFFFAOYSA-N
XLogP2.30
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3,5,6-trihydroxy-2-(2-methoxyphenyl)chromen-4-one
CID 175305896
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 178063472
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
6-fluoro-3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 66573995
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 6250403

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The IUPAC name of 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one (CID 141478271) is 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one is COc1cc(-c2oc3ccc(O)c(O)c3c(=O)c2O)cc(OC)c1O.
What is the InChIKey of 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
The InChIKey is KMZQTSPTBCTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8/c1-23-10-5-7(6-11(24-2)14(10)20)17-16(22)15(21)12-9(25-17)4-3-8(18)13(12)19/h3-6,18-20,22H,1-2H3.
What are the key properties of 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one?
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one has a molecular weight of 346.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 141478271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).