1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate

C28H24O5 — CID 91163780

IUPAC1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C28H24O5/c1-3-32-26(30)27(31)33-28(22-17-11-6-12-18-22)19(2)25(29)23(20-13-7-4-8-14-20)24(28)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3/t19-,28-/m0/s1
InChIKeyDCTNYCKEKZXIJH-VKGTZQKMSA-N
MW440.50 g/mol
LogP4.82
Rot. Bonds5

About 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate

1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate (PubChem CID 91163780) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate
PubChem CID91163780
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C28H24O5/c1-3-32-26(30)27(31)33-28(22-17-11-6-12-18-22)19(2)25(29)23(20-13-7-4-8-14-20)24(28)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3/t19-,28-/m0/s1
InChIKeyDCTNYCKEKZXIJH-VKGTZQKMSA-N
XLogP4.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate with MolForge

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Related Compounds

(4R,5S)-4-hydroxy-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 70037236
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
CID 154720830
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
4-hydroxy-5-methyl-2,3-diphenyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 142808679
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
CID 67483630
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633
ethyl 5-ethyl-1,2,6-trimethyl-4-phenyl-2H-pyridine-3-carboxylate
CID 170528718

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate (CID 91163780) is 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate is CCOC(=O)C(=O)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate?
The InChIKey is DCTNYCKEKZXIJH-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H24O5/c1-3-32-26(30)27(31)33-28(22-17-11-6-12-18-22)19(2)25(29)23(20-13-7-4-8-14-20)24(28)21-15-9-5-10-16-21/h4-19H,3H2,1-2H3/t19-,28-/m0/s1.
What are the key properties of 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate?
1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate has a molecular weight of 440.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate is sourced from PubChem (CID 91163780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).