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

C20H18O3 — CID 131848782

IUPACcis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one
SMILESO=C(C[C@H]1CCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O3/c21-17-12-11-16(13-18(22)14-7-3-1-4-8-14)19(17)20(23)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19+/m1/s1
InChIKeyWCVLEKVEFZICTI-APWZRJJASA-N
MW306.36 g/mol
LogP3.74
Rot. Bonds5

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

cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one (PubChem CID 131848782) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one
PubChem CID131848782
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Namecis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one
SMILESO=C(C[C@H]1CCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O3/c21-17-12-11-16(13-18(22)14-7-3-1-4-8-14)19(17)20(23)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19+/m1/s1
InChIKeyWCVLEKVEFZICTI-APWZRJJASA-N
XLogP3.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
CID 131848783
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
2-benzoylcyclopentane-1,3-dione
CID 15625879
5-phenacylimidazolidine-2,4-dione
CID 15716927
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704
2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 101408905
2-[(6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone
CID 59710006
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-[(2S,5R)-5-phenacyl-1-phenylpyrrolidin-2-yl]-1-phenylethanone
CID 122364456
2-(4-hydroxyoxolan-3-yl)-1-phenylethanone
CID 130502882

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one?
The IUPAC name of cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one (CID 131848782) is cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one is O=C(C[C@H]1CCC(=O)[C@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one?
The InChIKey is WCVLEKVEFZICTI-APWZRJJASA-N. The full InChI is InChI=1S/C20H18O3/c21-17-12-11-16(13-18(22)14-7-3-1-4-8-14)19(17)20(23)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19+/m1/s1.
What are the key properties of cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one?
cis-(2S,3R)-2-benzoyl-3-phenacylcyclopentan-1-one has a molecular weight of 306.36 g/mol, XLogP of 3.74, 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-phenacylcyclopentan-1-one is sourced from PubChem (CID 131848782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).