methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate

C20H18O5 — CID 139043405

IUPACmethyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=O)C[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H18O5/c1-25-19(23)20(24)16(21)12-15(13-8-4-2-5-9-13)17(20)18(22)14-10-6-3-7-11-14/h2-11,15,17,24H,12H2,1H3/t15-,17-,20+/m0/s1
InChIKeyWRVNIWIWGAIINF-RIFZZMRRSA-N
MW338.36 g/mol
LogP2.15
Rot. Bonds4

About methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate

methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate (PubChem CID 139043405) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate
PubChem CID139043405
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namemethyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=O)C[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H18O5/c1-25-19(23)20(24)16(21)12-15(13-8-4-2-5-9-13)17(20)18(22)14-10-6-3-7-11-14/h2-11,15,17,24H,12H2,1H3/t15-,17-,20+/m0/s1
InChIKeyWRVNIWIWGAIINF-RIFZZMRRSA-N
XLogP2.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
Diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate
CID 2809466
Dimethyl (1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate
CID 13123169
3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 71513486
tert-butyl 2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 72956686
Dibenzoylweinsaureanhydrid
CID 87286986
methyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 92016987
Dibenzoyl-d-tartaric acid anhydride
CID 129806255
Diethyl 2,3-dibenzoyltartrate
CID 129831452
(3S,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-methyloxolan-2-one
CID 71294174
3,5-di-benzoyl-2-deoxy-2-fluoro-2-C-methyl-D-ribono-1,4-lactone
CID 131728302
Trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
CID 141498913

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate (CID 139043405) is methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate is COC(=O)[C@@]1(O)C(=O)C[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate?
The InChIKey is WRVNIWIWGAIINF-RIFZZMRRSA-N. The full InChI is InChI=1S/C20H18O5/c1-25-19(23)20(24)16(21)12-15(13-8-4-2-5-9-13)17(20)18(22)14-10-6-3-7-11-14/h2-11,15,17,24H,12H2,1H3/t15-,17-,20+/m0/s1.
What are the key properties of methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate?
methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R)-2-benzoyl-1-hydroxy-5-oxo-3-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 139043405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).