dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate

C23H22O5 — CID 154714296

IUPACdimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(Cc2ccccc2)=C(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C23H22O5/c1-27-21(25)23(22(26)28-2)14-18(13-16-9-5-3-6-10-16)19(15-24)20(23)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyWBNZGTFXZAERTE-HXUWFJFHSA-N
MW378.42 g/mol
LogP3.24
Rot. Bonds6

About dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate

dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 154714296) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID154714296
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Namedimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(Cc2ccccc2)=C(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C23H22O5/c1-27-21(25)23(22(26)28-2)14-18(13-16-9-5-3-6-10-16)19(15-24)20(23)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyWBNZGTFXZAERTE-HXUWFJFHSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11122399
methyl 2-(benzylamino)-1,3-dihydroindene-2-carboxylate
CID 60992152
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate
CID 10252976
dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 101413354
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate
CID 134986288
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate (CID 154714296) is dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(Cc2ccccc2)=C(C=O)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is WBNZGTFXZAERTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22O5/c1-27-21(25)23(22(26)28-2)14-18(13-16-9-5-3-6-10-16)19(15-24)20(23)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 378.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 154714296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).