3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C14H20O3 — CID 72755911

IUPAC3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(=O)C1=CC2(C)C(CCC(O)C2C)CC1=O
InChIInChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3
InChIKeyZKOZDFWTXYIUDZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds1

About 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 72755911) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID72755911
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(=O)C1=CC2(C)C(CCC(O)C2C)CC1=O
InChIInChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3
InChIKeyZKOZDFWTXYIUDZ-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 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 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 72755911) is 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is CC(=O)C1=CC2(C)C(CCC(O)C2C)CC1=O.
What is the InChIKey of 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is ZKOZDFWTXYIUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3.
What are the key properties of 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 72755911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).