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

C19H16O4 — CID 15146740

IUPACmethyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C[C@@H]1c1ccccc1
InChIInChI=1S/C19H16O4/c1-23-18(22)19(14-10-6-3-7-11-14)15(12-16(20)17(19)21)13-8-4-2-5-9-13/h2-12,15,20H,1H3/t15-,19+/m1/s1
InChIKeyKQTBYSLXKNYDTD-BEFAXECRSA-N
MW308.33 g/mol
LogP2.91
Rot. Bonds3

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

methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 15146740) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID15146740
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namemethyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C[C@@H]1c1ccccc1
InChIInChI=1S/C19H16O4/c1-23-18(22)19(14-10-6-3-7-11-14)15(12-16(20)17(19)21)13-8-4-2-5-9-13/h2-12,15,20H,1H3/t15-,19+/m1/s1
InChIKeyKQTBYSLXKNYDTD-BEFAXECRSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.91
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

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
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
Di-p-toluoyltartaric acid
CID 12049127
Methyl 3-oxo-2,3-diphenylpropanoate
CID 296776
(2RS,3SR)-Diethyl 2,3-dibenzoylsuccinate
CID 12695056
3-Benzhydryl-2-hydroxy-5-methoxy[1,4]benzoquinone
CID 13926549
ethyl (1S,5S)-3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate
CID 101520414
ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-phenylcyclopent-3-ene-1-carboxylate
CID 102487168

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (CID 15146740) is methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is KQTBYSLXKNYDTD-BEFAXECRSA-N. The full InChI is InChI=1S/C19H16O4/c1-23-18(22)19(14-10-6-3-7-11-14)15(12-16(20)17(19)21)13-8-4-2-5-9-13/h2-12,15,20H,1H3/t15-,19+/m1/s1.
What are the key properties of methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 15146740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).