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

C17H14O9 — CID 22138200

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one
SMILESO=c1c(CC(O)(O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C17H14O9/c18-8-4-12(21)14-13(5-8)26-16(7-1-2-10(19)11(20)3-7)9(15(14)22)6-17(23,24)25/h1-5,18-21,23-25H,6H2
InChIKeyAEPKCDDUSOEDDO-UHFFFAOYSA-N
MW362.29 g/mol
LogP0.46
Rot. Bonds3

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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one (PubChem CID 22138200) has the molecular formula C17H14O9 and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one
PubChem CID22138200
Molecular FormulaC17H14O9
Molecular Weight362.29 g/mol
Exact Mass362.06
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one
SMILESO=c1c(CC(O)(O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C17H14O9/c18-8-4-12(21)14-13(5-8)26-16(7-1-2-10(19)11(20)3-7)9(15(14)22)6-17(23,24)25/h1-5,18-21,23-25H,6H2
InChIKeyAEPKCDDUSOEDDO-UHFFFAOYSA-N
XLogP0.46
TPSA171.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 50.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
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
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one (CID 22138200) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one is O=c1c(CC(O)(O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one?
The InChIKey is AEPKCDDUSOEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O9/c18-8-4-12(21)14-13(5-8)26-16(7-1-2-10(19)11(20)3-7)9(15(14)22)6-17(23,24)25/h1-5,18-21,23-25H,6H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one has a molecular weight of 362.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(2,2,2-trihydroxyethyl)chromen-4-one is sourced from PubChem (CID 22138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).