[(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate

C35H48N2O6-2 — CID 163154751

About [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate

[(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate (PubChem CID 163154751) has the molecular formula C35H48N2O6-2 and a molecular weight of 592.78 g/mol. Its IUPAC name is [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate.

Molecular Properties

• Compound Name: [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate
• PubChem CID: 163154751
• Molecular Formula: C35H48N2O6-2
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.35
• IUPAC Name: [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate
• SMILES: C=C1CC[C@@H](OC(=O)c2cc(N([O-])[O-])cc(N(O)O)c2)CC1=CC=C1CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C
• InChI: InChI=1S/C35H48N2O6/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/h9-10,12-13,18-19,21-23,25,31-33,39-40H,4,7-8,11,14-17,20H2,1-3,5-6H3/q-2/t23-,25+,31+,32+,33+,35+/m0/s1
• InChIKey: NGGQDDSZLRLTHJ-VFYOWDGNSA-N
• XLogP: 8.89
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate?

The IUPAC name of [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate (CID 163154751) is [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate.

What is the SMILES notation for [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate?

The canonical SMILES for [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate is C=C1CC[C@@H](OC(=O)c2cc(N([O-])[O-])cc(N(O)O)c2)CC1=CC=C1CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C.

What is the InChIKey of [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate?

The InChIKey is NGGQDDSZLRLTHJ-VFYOWDGNSA-N. The full InChI is InChI=1S/C35H48N2O6/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/h9-10,12-13,18-19,21-23,25,31-33,39-40H,4,7-8,11,14-17,20H2,1-3,5-6H3/q-2/t23-,25+,31+,32+,33+,35+/m0/s1.

What are the key properties of [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate?

[(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate has a molecular weight of 592.78 g/mol, XLogP of 8.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[2-[(1R,3aR,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-(dihydroxyamino)-5-(dioxidoamino)benzoate is sourced from PubChem (CID 163154751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).