dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate

C31H30O4 — CID 134949976

IUPACdibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate
SMILESCC[C@@]12C[C@@H]1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C31H30O4/c1-2-30-20-27(30)31(19-26(30)18-23-12-6-3-7-13-23,28(32)34-21-24-14-8-4-9-15-24)29(33)35-22-25-16-10-5-11-17-25/h3-18,27H,2,19-22H2,1H3/b26-18+/t27-,30-/m0/s1
InChIKeyYHXMVPNCVZLCPH-SGYXBDPBSA-N
MW466.58 g/mol
LogP6.36
Rot. Bonds8

About dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate

dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate (PubChem CID 134949976) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate
PubChem CID134949976
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Namedibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate
SMILESCC[C@@]12C[C@@H]1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C31H30O4/c1-2-30-20-27(30)31(19-26(30)18-23-12-6-3-7-13-23,28(32)34-21-24-14-8-4-9-15-24)29(33)35-22-25-16-10-5-11-17-25/h3-18,27H,2,19-22H2,1H3/b26-18+/t27-,30-/m0/s1
InChIKeyYHXMVPNCVZLCPH-SGYXBDPBSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 141496444
benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
CID 134949064
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate?
The IUPAC name of dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate (CID 134949976) is dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate?
The canonical SMILES for dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate is CC[C@@]12C[C@@H]1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C/C2=C\c1ccccc1.
What is the InChIKey of dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate?
The InChIKey is YHXMVPNCVZLCPH-SGYXBDPBSA-N. The full InChI is InChI=1S/C31H30O4/c1-2-30-20-27(30)31(19-26(30)18-23-12-6-3-7-13-23,28(32)34-21-24-14-8-4-9-15-24)29(33)35-22-25-16-10-5-11-17-25/h3-18,27H,2,19-22H2,1H3/b26-18+/t27-,30-/m0/s1.
What are the key properties of dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate?
dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate has a molecular weight of 466.58 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,4E,5R)-4-benzylidene-5-ethylbicyclo[3.1.0]hexane-2,2-dicarboxylate is sourced from PubChem (CID 134949976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).