ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate

C21H20O4 — CID 102487170

IUPACethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H20O4/c1-3-25-20(24)21(16-12-8-5-9-13-16)17(14(2)18(22)19(21)23)15-10-6-4-7-11-15/h4-13,17,22H,3H2,1-2H3/t17-,21+/m1/s1
InChIKeyVMBIAOCTRQHFPF-UTKZUKDTSA-N
MW336.39 g/mol
LogP3.69
Rot. Bonds4

About ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate

ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 102487170) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID102487170
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H20O4/c1-3-25-20(24)21(16-12-8-5-9-13-16)17(14(2)18(22)19(21)23)15-10-6-4-7-11-15/h4-13,17,22H,3H2,1-2H3/t17-,21+/m1/s1
InChIKeyVMBIAOCTRQHFPF-UTKZUKDTSA-N
XLogP3.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
methyl (2Z)-2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate
CID 5701993
Diethyl 2-oxo-3-phenylsuccinate
CID 230432
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-phenylheptanoic acid
CID 44311014
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71825911
2-(3,5-Dioxo-4-phenyl-2-oxolanylidene)-2-phenylacetic acid methyl ester
CID 5678
Diethyl diphenylmalonate
CID 231689
3-(4,5-Dioxo-3-phenyloxolan-2-yl)propanoic acid
CID 9878165
3-(Acetyloxy)-2,2-diphenylpropanoic acid
CID 237711
Methyl 2-(3-hydroxy-5-oxo-4-phenyl-tetrahydrofuran-2-yl)-2-phenyl-acetate
CID 86576531

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (CID 102487170) is ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(C)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is VMBIAOCTRQHFPF-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H20O4/c1-3-25-20(24)21(16-12-8-5-9-13-16)17(14(2)18(22)19(21)23)15-10-6-4-7-11-15/h4-13,17,22H,3H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 102487170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).