[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate

C24H39NO3 — CID 118969632

About [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate

[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate (PubChem CID 118969632) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
• PubChem CID: 118969632
• Molecular Formula: C24H39NO3
• Molecular Weight: 389.58 g/mol
• Exact Mass: 389.29
• IUPAC Name: [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
• SMILES: C=C1CC[C@H]2[C@H](/C=N\OC)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C
• InChI: InChI=1S/C24H39NO3/c1-16-9-11-24(5,19(13-16)15-28-18(3)26)22-10-12-23(4)17(2)7-8-21(23)20(22)14-25-27-6/h14,16,19-22H,2,7-13,15H2,1,3-6H3/b25-14-/t16-,19+,20-,21-,22-,23+,24-/m0/s1
• InChIKey: FTPUCRTZAGVDKZ-HEOYTXRXSA-N
• XLogP: 5.62
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?

The IUPAC name of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate (CID 118969632) is [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate.

What is the SMILES notation for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?

The canonical SMILES for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate is C=C1CC[C@H]2[C@H](/C=N\OC)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.

What is the InChIKey of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?

The InChIKey is FTPUCRTZAGVDKZ-HEOYTXRXSA-N. The full InChI is InChI=1S/C24H39NO3/c1-16-9-11-24(5,19(13-16)15-28-18(3)26)22-10-12-23(4)17(2)7-8-21(23)20(22)14-25-27-6/h14,16,19-22H,2,7-13,15H2,1,3-6H3/b25-14-/t16-,19+,20-,21-,22-,23+,24-/m0/s1.

What are the key properties of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate?

[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate has a molecular weight of 389.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[(Z)-methoxyiminomethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 118969632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).