(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane

C76H134N6O6SSi — CID 158294615

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane (PubChem CID 158294615) has the molecular formula C76H134N6O6SSi and a molecular weight of 1288.10 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane.

Molecular Properties

• Compound Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane
• PubChem CID: 158294615
• Molecular Formula: C76H134N6O6SSi
• Molecular Weight: 1288.10 g/mol
• Exact Mass: 1286.99
• IUPAC Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane
• SMILES: C.C.C=C1CC[C@H]2[C@H](COS(C)(=O)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cncn3)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CC)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cncn3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
• InChI: InChI=1S/C28H52O4SSi.C24H39N3.C22H35N3O2.2CH4/c1-20-13-15-28(7,22(17-20)18-32-34(9,10)26(3,4)5)25-14-16-27(6)21(2)11-12-24(27)23(25)19-31-33(8,29)30;1-6-19-13-17(2)9-11-24(19,5)22-10-12-23(4)18(3)7-8-21(23)20(22)14-27-16-25-15-26-27;1-15-4-5-19-18(11-25-14-23-13-24-25)20(7-9-21(15,19)2)22(3)8-6-17(27)10-16(22)12-26;;/h20,22-25H,2,11-19H2,1,3-10H3;15-17,19-22H,3,6-14H2,1-2,4-5H3;13-14,16-20,26-27H,1,4-12H2,2-3H3;2*1H4/t20-,22+,23-,24-,25-,27+,28-;17-,19-,20-,21-,22-,23+,24-;16-,17+,18+,19+,20+,21-,22+;;/m001../s1
• InChIKey: GLTHZWWFMAOPRV-IOBSNDKNSA-N
• XLogP: 18.26
• TPSA: 154.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.10
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane?

The IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane (CID 158294615) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane.

What is the SMILES notation for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane?

The canonical SMILES for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane is C.C.C=C1CC[C@H]2[C@H](COS(C)(=O)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cncn3)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CC)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cncn3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.

What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane?

The InChIKey is GLTHZWWFMAOPRV-IOBSNDKNSA-N. The full InChI is InChI=1S/C28H52O4SSi.C24H39N3.C22H35N3O2.2CH4/c1-20-13-15-28(7,22(17-20)18-32-34(9,10)26(3,4)5)25-14-16-27(6)21(2)11-12-24(27)23(25)19-31-33(8,29)30;1-6-19-13-17(2)9-11-24(19,5)22-10-12-23(4)18(3)7-8-21(23)20(22)14-27-16-25-15-26-27;1-15-4-5-19-18(11-25-14-23-13-24-25)20(7-9-21(15,19)2)22(3)8-6-17(27)10-16(22)12-26;;/h20,22-25H,2,11-19H2,1,3-10H3;15-17,19-22H,3,6-14H2,1-2,4-5H3;13-14,16-20,26-27H,1,4-12H2,2-3H3;2*1H4/t20-,22+,23-,24-,25-,27+,28-;17-,19-,20-,21-,22-,23+,24-;16-,17+,18+,19+,20+,21-,22+;;/m001../s1.

What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane?

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane has a molecular weight of 1288.10 g/mol, XLogP of 18.26, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(1,2,4-triazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-1,2,4-triazole;methane is sourced from PubChem (CID 158294615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).