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

C22H22O5 — CID 135053840

IUPACethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22O5/c1-3-26-19-17(15-11-7-5-8-12-15)22(20(24)18(19)23,21(25)27-4-2)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-,22-/m0/s1
InChIKeyDCBKSWAHAFLNNV-JTSKRJEESA-N
MW366.41 g/mol
LogP3.66
Rot. Bonds6

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

ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 135053840) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID135053840
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Nameethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22O5/c1-3-26-19-17(15-11-7-5-8-12-15)22(20(24)18(19)23,21(25)27-4-2)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-,22-/m0/s1
InChIKeyDCBKSWAHAFLNNV-JTSKRJEESA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.66
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

methyl (2Z)-2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate
CID 5701993
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71825911
Linderaspirone A
CID 75237022
2-(3,5-Dioxo-4-phenyl-2-oxolanylidene)-2-phenylacetic acid methyl ester
CID 5678
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
ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
CID 102487170
ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 135056082
(8S,16S)-2,3,6,11,12,14-Hexamethoxy-8,16-diphenyldispiro[4.3.4.3]hexadeca-2,6,11,14-tetraene-1,4,10,13-tetrone
CID 46867459
ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
CID 102394821
Diethyl 2,3-dibenzoyltartrate
CID 129831452
Diethyl 1-phenylcyclohexan-4-one-1,3-dicarboxylate
CID 343902

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate (CID 135053840) is ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)C(=O)C(O)=C(OCC)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is DCBKSWAHAFLNNV-JTSKRJEESA-N. The full InChI is InChI=1S/C22H22O5/c1-3-26-19-17(15-11-7-5-8-12-15)22(20(24)18(19)23,21(25)27-4-2)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate?
ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-4-ethoxy-3-hydroxy-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 135053840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).