cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one

C17H22O2 — CID 10978144

IUPACcis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H22O2/c1-11(2)14-10-9-12(3)15(17(14)19)16(18)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t12-,14-,15?/m1/s1
InChIKeyVPTKSNILIUZETI-QRYBPTEFSA-N
MW258.36 g/mol
LogP3.76
Rot. Bonds3

About cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one

cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 10978144) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID10978144
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namecis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H22O2/c1-11(2)14-10-9-12(3)15(17(14)19)16(18)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t12-,14-,15?/m1/s1
InChIKeyVPTKSNILIUZETI-QRYBPTEFSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-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 cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 10978144) is cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O.
What is the InChIKey of cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is VPTKSNILIUZETI-QRYBPTEFSA-N. The full InChI is InChI=1S/C17H22O2/c1-11(2)14-10-9-12(3)15(17(14)19)16(18)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t12-,14-,15?/m1/s1.
What are the key properties of cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,6R)-2-benzoyl-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 10978144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).