methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate

C23H20O3 — CID 164667491

IUPACmethyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(C(C)=O)[C@H]2c1ccccc1
InChIInChI=1S/C23H20O3/c1-16(24)23-19(15-17-9-5-3-6-10-17)13-14-22(23,21(25)26-2)20(23)18-11-7-4-8-12-18/h3-15,20H,1-2H3/b19-15-/t20-,22+,23-/m0/s1
InChIKeyLTUAWJFCRUCNFA-QACQIUPJSA-N
MW344.41 g/mol
LogP4.17
Rot. Bonds4

About methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate

methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate (PubChem CID 164667491) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
PubChem CID164667491
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Namemethyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(C(C)=O)[C@H]2c1ccccc1
InChIInChI=1S/C23H20O3/c1-16(24)23-19(15-17-9-5-3-6-10-17)13-14-22(23,21(25)26-2)20(23)18-11-7-4-8-12-18/h3-15,20H,1-2H3/b19-15-/t20-,22+,23-/m0/s1
InChIKeyLTUAWJFCRUCNFA-QACQIUPJSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate with MolForge

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Related Compounds

Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
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CID 15647002
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
Methyl 2-[2-(2,2-diphenylethylidene)-3-oxocyclopentyl]acetate
CID 145986623
Methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155608132
4,7-Diphenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 140780
(2S,4R)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
CID 166638694
(2R,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
CID 166638695
(2R,4R)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
CID 166638696
(2S,4S)-2-methyl-5-oxo-4-[(4-phenylphenyl)methyl]octanedioic acid
CID 166638697

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate (CID 164667491) is methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate is COC(=O)[C@]12C=C/C(=C/c3ccccc3)[C@@]1(C(C)=O)[C@H]2c1ccccc1.
What is the InChIKey of methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
The InChIKey is LTUAWJFCRUCNFA-QACQIUPJSA-N. The full InChI is InChI=1S/C23H20O3/c1-16(24)23-19(15-17-9-5-3-6-10-17)13-14-22(23,21(25)26-2)20(23)18-11-7-4-8-12-18/h3-15,20H,1-2H3/b19-15-/t20-,22+,23-/m0/s1.
What are the key properties of methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate?
methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4Z,5S,6R)-5-acetyl-4-benzylidene-6-phenylbicyclo[3.1.0]hex-2-ene-1-carboxylate is sourced from PubChem (CID 164667491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).