cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione

C21H22O3 — CID 134945876

IUPACcis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
SMILESCC[C@H]1CC(=O)[C@](COCc2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C21H22O3/c1-2-17-13-19(22)21(20(17)23,18-11-7-4-8-12-18)15-24-14-16-9-5-3-6-10-16/h3-12,17H,2,13-15H2,1H3/t17-,21-/m0/s1
InChIKeyOTSUIGMKCXFDHG-UWJYYQICSA-N
MW322.40 g/mol
LogP3.71
Rot. Bonds6

About cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione

cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione (PubChem CID 134945876) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namecis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
PubChem CID134945876
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namecis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
SMILESCC[C@H]1CC(=O)[C@](COCc2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C21H22O3/c1-2-17-13-19(22)21(20(17)23,18-11-7-4-8-12-18)15-24-14-16-9-5-3-6-10-16/h3-12,17H,2,13-15H2,1H3/t17-,21-/m0/s1
InChIKeyOTSUIGMKCXFDHG-UWJYYQICSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.71
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

3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
Cyclohexanone, 2-(methoxyphenylmethyl)-
CID 10856950
Trans-2,6-Diphenyltetrahydropyrone
CID 388785
Cyclohexanone, 2-trityloxymethyl-
CID 101116
Prop-2-en-1-yl 3-oxo-2,4-diphenylbutanoate
CID 235738
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
Methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57392523

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The IUPAC name of cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione (CID 134945876) is cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione.
What is the SMILES notation for cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The canonical SMILES for cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione is CC[C@H]1CC(=O)[C@](COCc2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The InChIKey is OTSUIGMKCXFDHG-UWJYYQICSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-17-13-19(22)21(20(17)23,18-11-7-4-8-12-18)15-24-14-16-9-5-3-6-10-16/h3-12,17H,2,13-15H2,1H3/t17-,21-/m0/s1.
What are the key properties of cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione has a molecular weight of 322.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 134945876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).