1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone

C16H14O8 — CID 59381554

IUPAC1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone
SMILESCC(=O)c1cc(O)c(O)c(O)c1-c1c(C(C)=O)cc(O)c(O)c1O
InChIInChI=1S/C16H14O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19-24H,1-2H3
InChIKeyMXXDMVPRIRUXCG-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.99
Rot. Bonds3

About 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone

1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone (PubChem CID 59381554) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone
PubChem CID59381554
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone
SMILESCC(=O)c1cc(O)c(O)c(O)c1-c1c(C(C)=O)cc(O)c(O)c1O
InChIInChI=1S/C16H14O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19-24H,1-2H3
InChIKeyMXXDMVPRIRUXCG-UHFFFAOYSA-N
XLogP1.99
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone?
The IUPAC name of 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone (CID 59381554) is 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone?
The canonical SMILES for 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone is CC(=O)c1cc(O)c(O)c(O)c1-c1c(C(C)=O)cc(O)c(O)c1O.
What is the InChIKey of 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone?
The InChIKey is MXXDMVPRIRUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19-24H,1-2H3.
What are the key properties of 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone?
1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone has a molecular weight of 334.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone is sourced from PubChem (CID 59381554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).