2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

C20H18O6 — CID 91374192

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C20H18O6/c1-10(2)3-5-13-19(25)18-16(24)8-12(21)9-17(18)26-20(13)11-4-6-14(22)15(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3
InChIKeyAZZOFOYQTLQXGY-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.79
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 91374192) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID91374192
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C20H18O6/c1-10(2)3-5-13-19(25)18-16(24)8-12(21)9-17(18)26-20(13)11-4-6-14(22)15(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3
InChIKeyAZZOFOYQTLQXGY-UHFFFAOYSA-N
XLogP3.79
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.79
H-Bond Donors ≤ 54
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)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one
CID 22138200
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-2-phenylchromen-4-one
CID 25116115
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
CID 25116816
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (CID 91374192) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is AZZOFOYQTLQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(2)3-5-13-19(25)18-16(24)8-12(21)9-17(18)26-20(13)11-4-6-14(22)15(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 354.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 91374192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).