1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone

C16H18O6 — CID 90826443

IUPAC1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone
SMILESC=C1CC(C(C)=O)C(O)C(C(=O)c2cc(O)c(O)cc2O)C1
InChIInChI=1S/C16H18O6/c1-7-3-9(8(2)17)15(21)11(4-7)16(22)10-5-13(19)14(20)6-12(10)18/h5-6,9,11,15,18-21H,1,3-4H2,2H3
InChIKeyWTUINQBEPZJYAH-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.52
Rot. Bonds3

About 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone

1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone (PubChem CID 90826443) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone
PubChem CID90826443
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone
SMILESC=C1CC(C(C)=O)C(O)C(C(=O)c2cc(O)c(O)cc2O)C1
InChIInChI=1S/C16H18O6/c1-7-3-9(8(2)17)15(21)11(4-7)16(22)10-5-13(19)14(20)6-12(10)18/h5-6,9,11,15,18-21H,1,3-4H2,2H3
InChIKeyWTUINQBEPZJYAH-UHFFFAOYSA-N
XLogP1.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.52
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]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-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone?
The IUPAC name of 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone (CID 90826443) is 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone is C=C1CC(C(C)=O)C(O)C(C(=O)c2cc(O)c(O)cc2O)C1.
What is the InChIKey of 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone?
The InChIKey is WTUINQBEPZJYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-7-3-9(8(2)17)15(21)11(4-7)16(22)10-5-13(19)14(20)6-12(10)18/h5-6,9,11,15,18-21H,1,3-4H2,2H3.
What are the key properties of 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone?
1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone has a molecular weight of 306.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-methylidene-3-(2,4,5-trihydroxybenzoyl)cyclohexyl]ethanone is sourced from PubChem (CID 90826443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).