3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one

C17H14O9 — CID 141115651

IUPAC3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one
SMILESO=c1c(O)c(-c2ccccc2)oc2c(CC(O)(O)O)c(O)c(O)c(O)c12
InChIInChI=1S/C17H14O9/c18-10-8(6-17(23,24)25)16-9(11(19)13(10)21)12(20)14(22)15(26-16)7-4-2-1-3-5-7/h1-5,18-19,21-25H,6H2
InChIKeyXABBFWAUFKEVJH-UHFFFAOYSA-N
MW362.29 g/mol
LogP0.46
Rot. Bonds3

About 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one

3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one (PubChem CID 141115651) has the molecular formula C17H14O9 and a molecular weight of 362.29 g/mol. Its IUPAC name is 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one.

Molecular Properties

Compound Name3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one
PubChem CID141115651
Molecular FormulaC17H14O9
Molecular Weight362.29 g/mol
Exact Mass362.06
IUPAC Name3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one
SMILESO=c1c(O)c(-c2ccccc2)oc2c(CC(O)(O)O)c(O)c(O)c(O)c12
InChIInChI=1S/C17H14O9/c18-10-8(6-17(23,24)25)16-9(11(19)13(10)21)12(20)14(22)15(26-16)7-4-2-1-3-5-7/h1-5,18-19,21-25H,6H2
InChIKeyXABBFWAUFKEVJH-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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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one?
The IUPAC name of 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one (CID 141115651) is 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one.
What is the SMILES notation for 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one?
The canonical SMILES for 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one is O=c1c(O)c(-c2ccccc2)oc2c(CC(O)(O)O)c(O)c(O)c(O)c12.
What is the InChIKey of 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one?
The InChIKey is XABBFWAUFKEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O9/c18-10-8(6-17(23,24)25)16-9(11(19)13(10)21)12(20)14(22)15(26-16)7-4-2-1-3-5-7/h1-5,18-19,21-25H,6H2.
What are the key properties of 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one?
3,5,6,7-tetrahydroxy-2-phenyl-8-(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 3,5,6,7-tetrahydroxy-2-phenyl-8-(2,2,2-trihydroxyethyl)chromen-4-one is sourced from PubChem (CID 141115651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).