2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one

C34H38O4 — CID 158831137

About 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one

2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one (PubChem CID 158831137) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 158831137
• Molecular Formula: C34H38O4
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.28
• IUPAC Name: 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one
• SMILES: CC1=CCCC[C@@]1(C)/C=C1\Oc2ccccc2C1=O.CC1=CCCC[C@@]1(C)CC1Oc2ccccc2C1=O
• InChI: InChI=1S/C17H20O2.C17H18O2/c2*1-12-7-5-6-10-17(12,2)11-15-16(18)13-8-3-4-9-14(13)19-15/h3-4,7-9,15H,5-6,10-11H2,1-2H3;3-4,7-9,11H,5-6,10H2,1-2H3/b;15-11-/t15?,17-;17-/m00/s1
• InChIKey: IXBDTQBRDMGYPE-KJKYMNLDSA-N
• XLogP: 8.44
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one (CID 158831137) is 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one.

What is the SMILES notation for 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one?

The canonical SMILES for 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one is CC1=CCCC[C@@]1(C)/C=C1\Oc2ccccc2C1=O.CC1=CCCC[C@@]1(C)CC1Oc2ccccc2C1=O.

What is the InChIKey of 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is IXBDTQBRDMGYPE-KJKYMNLDSA-N. The full InChI is InChI=1S/C17H20O2.C17H18O2/c2*1-12-7-5-6-10-17(12,2)11-15-16(18)13-8-3-4-9-14(13)19-15/h3-4,7-9,15H,5-6,10-11H2,1-2H3;3-4,7-9,11H,5-6,10H2,1-2H3/b;15-11-/t15?,17-;17-/m00/s1.

What are the key properties of 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one?

2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 510.67 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 158831137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).