cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one

C21H20O3 — CID 131848783

IUPACcis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
SMILESO=C(C[C@H]1CCCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c22-18-13-7-12-17(14-19(23)15-8-3-1-4-9-15)20(18)21(24)16-10-5-2-6-11-16/h1-6,8-11,17,20H,7,12-14H2/t17-,20+/m1/s1
InChIKeyOQIJUFOUICNXJW-XLIONFOSSA-N
MW320.39 g/mol
LogP4.13
Rot. Bonds5

About cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one

cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one (PubChem CID 131848783) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
PubChem CID131848783
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Namecis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
SMILESO=C(C[C@H]1CCCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c22-18-13-7-12-17(14-19(23)15-8-3-1-4-9-15)20(18)21(24)16-10-5-2-6-11-16/h1-6,8-11,17,20H,7,12-14H2/t17-,20+/m1/s1
InChIKeyOQIJUFOUICNXJW-XLIONFOSSA-N
XLogP4.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-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

Related Compounds

cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one
CID 131848782
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704
2-(2-ethynylcyclohexyl)-1-phenylethanone
CID 163207268
2-benzoylcyclotridecan-1-one
CID 101422484
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
2-benzoylcyclopentane-1,3-dione
CID 15625879

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one (CID 131848783) is cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one is O=C(C[C@H]1CCCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one?
The InChIKey is OQIJUFOUICNXJW-XLIONFOSSA-N. The full InChI is InChI=1S/C21H20O3/c22-18-13-7-12-17(14-19(23)15-8-3-1-4-9-15)20(18)21(24)16-10-5-2-6-11-16/h1-6,8-11,17,20H,7,12-14H2/t17-,20+/m1/s1.
What are the key properties of cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one?
cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one is sourced from PubChem (CID 131848783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).