[(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate

C35H46N2O6 — CID 126963805

About [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate

[(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate (PubChem CID 126963805) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate
• PubChem CID: 126963805
• Molecular Formula: C35H46N2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate
• SMILES: C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]12
• InChI: InChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/t23-,25+,31-,32+,33-,35+/m0/s1
• InChIKey: LECFLFJCNVVCCI-BRHURQBYSA-N
• XLogP: 9.32
• TPSA: 112.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate?

The IUPAC name of [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate (CID 126963805) is [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate.

What is the SMILES notation for [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate?

The canonical SMILES for [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate is C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]12.

What is the InChIKey of [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate?

The InChIKey is LECFLFJCNVVCCI-BRHURQBYSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/t23-,25+,31-,32+,33-,35+/m0/s1.

What are the key properties of [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate?

[(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 590.76 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 126963805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).