2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one

C25H26O6 — CID 170366896

IUPAC2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one
SMILESCC1=C(COc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)CCC(C)(C)C1
InChIInChI=1S/C25H26O6/c1-14-12-25(2,3)7-6-16(14)13-30-22-9-17(26)10-23-24(22)20(29)11-21(31-23)15-4-5-18(27)19(28)8-15/h4-5,8-11,26-28H,6-7,12-13H2,1-3H3
InChIKeyJCFARSKJKVAJBT-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.48
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one (PubChem CID 170366896) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one
PubChem CID170366896
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one
SMILESCC1=C(COc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)CCC(C)(C)C1
InChIInChI=1S/C25H26O6/c1-14-12-25(2,3)7-6-16(14)13-30-22-9-17(26)10-23-24(22)20(29)11-21(31-23)15-4-5-18(27)19(28)8-15/h4-5,8-11,26-28H,6-7,12-13H2,1-3H3
InChIKeyJCFARSKJKVAJBT-UHFFFAOYSA-N
XLogP5.48
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309
[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
CID 44610153
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977672
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
5,7-dihydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]chromen-4-one
CID 71314865
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one;5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one;5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;methane
CID 162082533
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
CID 142688405

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one (CID 170366896) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one is CC1=C(COc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)CCC(C)(C)C1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one?
The InChIKey is JCFARSKJKVAJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-14-12-25(2,3)7-6-16(14)13-30-22-9-17(26)10-23-24(22)20(29)11-21(31-23)15-4-5-18(27)19(28)8-15/h4-5,8-11,26-28H,6-7,12-13H2,1-3H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one?
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one is sourced from PubChem (CID 170366896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).