methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate

C22H24O3 — CID 139037311

IUPACmethyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)[C@@H](C)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c1-15-19(16-10-6-4-7-11-16)20(17-12-8-5-9-13-17)22(2,21(15)24)14-18(23)25-3/h4-13,15,19-20H,14H2,1-3H3/t15-,19+,20+,22-/m0/s1
InChIKeyDNDNVVXROBVAAJ-JIZZLUJTSA-N
MW336.43 g/mol
LogP4.34
Rot. Bonds4

About methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate

methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate (PubChem CID 139037311) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate
PubChem CID139037311
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Namemethyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)[C@@H](C)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c1-15-19(16-10-6-4-7-11-16)20(17-12-8-5-9-13-17)22(2,21(15)24)14-18(23)25-3/h4-13,15,19-20H,14H2,1-3H3/t15-,19+,20+,22-/m0/s1
InChIKeyDNDNVVXROBVAAJ-JIZZLUJTSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate with MolForge

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Related Compounds

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
3-Phenyl-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332279
methyl 9H-fluorene-9-carboxylate
CID 232396
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
6-(Methoxycarbonyl)-2,5-diphenyl-3-cyclohexene-1-carboxylic acid
CID 2902981
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081
Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
Dimethyl 2,3-diphenylbutanedioate
CID 578484
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate (CID 139037311) is methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate is COC(=O)C[C@]1(C)C(=O)[C@@H](C)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate?
The InChIKey is DNDNVVXROBVAAJ-JIZZLUJTSA-N. The full InChI is InChI=1S/C22H24O3/c1-15-19(16-10-6-4-7-11-16)20(17-12-8-5-9-13-17)22(2,21(15)24)14-18(23)25-3/h4-13,15,19-20H,14H2,1-3H3/t15-,19+,20+,22-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate?
methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate has a molecular weight of 336.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,4R,5S)-1,3-dimethyl-2-oxo-4,5-diphenylcyclopentyl]acetate is sourced from PubChem (CID 139037311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).