3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate

C42H70O5SSi2 — CID 174054136

About 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate

3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate (PubChem CID 174054136) has the molecular formula C42H70O5SSi2 and a molecular weight of 743.26 g/mol. Its IUPAC name is 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate
• PubChem CID: 174054136
• Molecular Formula: C42H70O5SSi2
• Molecular Weight: 743.26 g/mol
• Exact Mass: 742.45
• IUPAC Name: 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CCOS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H70O5SSi2/c1-30-17-21-36(22-18-30)48(43,44)45-27-25-31(2)37-23-24-38-33(16-15-26-42(37,38)10)19-20-34-28-35(46-49(11,12)40(4,5)6)29-39(32(34)3)47-50(13,14)41(7,8)9/h17-22,31,35,37-39H,3,15-16,23-29H2,1-2,4-14H3/b33-19+,34-20-/t31?,35-,37-,38+,39+,42-/m1/s1
• InChIKey: QHMGZSAGRLIARH-CTUNXABISA-N
• XLogP: 11.93
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.26
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate?

The IUPAC name of 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate (CID 174054136) is 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate.

What is the SMILES notation for 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate?

The canonical SMILES for 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)CCOS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate?

The InChIKey is QHMGZSAGRLIARH-CTUNXABISA-N. The full InChI is InChI=1S/C42H70O5SSi2/c1-30-17-21-36(22-18-30)48(43,44)45-27-25-31(2)37-23-24-38-33(16-15-26-42(37,38)10)19-20-34-28-35(46-49(11,12)40(4,5)6)29-39(32(34)3)47-50(13,14)41(7,8)9/h17-22,31,35,37-39H,3,15-16,23-29H2,1-2,4-14H3/b33-19+,34-20-/t31?,35-,37-,38+,39+,42-/m1/s1.

What are the key properties of 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate?

3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 743.26 g/mol, XLogP of 11.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).