cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one

C25H30O2 — CID 124867485

About cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one

cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one (PubChem CID 124867485) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one.

Molecular Properties

• Compound Name: cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
• PubChem CID: 124867485
• Molecular Formula: C25H30O2
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.22
• IUPAC Name: cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
• SMILES: O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@H]1CCC[C@@H](C2=CCCCC2)C1=O
• InChI: InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2/b21-16+/t20-,22-,23+/m1/s1
• InChIKey: HWZZEAVSPCVWGA-PAMVQMSOSA-N
• XLogP: 5.93
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one?

The IUPAC name of cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one (CID 124867485) is cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one.

What is the SMILES notation for cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one?

The canonical SMILES for cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one is O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@H]1CCC[C@@H](C2=CCCCC2)C1=O.

What is the InChIKey of cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one?

The InChIKey is HWZZEAVSPCVWGA-PAMVQMSOSA-N. The full InChI is InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2/b21-16+/t20-,22-,23+/m1/s1.

What are the key properties of cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one?

cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one has a molecular weight of 362.51 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one is sourced from PubChem (CID 124867485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).