[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

C39H56O6SSi — CID 90423435

About [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 90423435) has the molecular formula C39H56O6SSi and a molecular weight of 681.02 g/mol. Its IUPAC name is [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

• Compound Name: [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• PubChem CID: 90423435
• Molecular Formula: C39H56O6SSi
• Molecular Weight: 681.02 g/mol
• Exact Mass: 680.36
• IUPAC Name: [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
• SMILES: C=C1CC[C@@H]2[C@H](OC(C)=O)[C@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCOS(C)(=O)=O)CC[C@]12C
• InChI: InChI=1S/C39H56O6SSi/c1-28-19-20-34-36(44-29(2)40)35(22-25-38(28,34)6)39(7)24-21-31(27-30(39)23-26-43-46(8,41)42)45-47(37(3,4)5,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,30-31,34-36H,1,19-27H2,2-8H3/t30-,31-,34+,35+,36-,38+,39-/m0/s1
• InChIKey: RQNCNQHSOXKREV-YBNCVXQESA-N
• XLogP: 7.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.02
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The IUPAC name of [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 90423435) is [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

What is the SMILES notation for [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The canonical SMILES for [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is C=C1CC[C@@H]2[C@H](OC(C)=O)[C@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCOS(C)(=O)=O)CC[C@]12C.

What is the InChIKey of [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

The InChIKey is RQNCNQHSOXKREV-YBNCVXQESA-N. The full InChI is InChI=1S/C39H56O6SSi/c1-28-19-20-34-36(44-29(2)40)35(22-25-38(28,34)6)39(7)24-21-31(27-30(39)23-26-43-46(8,41)42)45-47(37(3,4)5,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,30-31,34-36H,1,19-27H2,2-8H3/t30-,31-,34+,35+,36-,38+,39-/m0/s1.

What are the key properties of [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?

[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 681.02 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 90423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).