[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane

C30H52O3SSi — CID 101088606

About [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane

[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane (PubChem CID 101088606) has the molecular formula C30H52O3SSi and a molecular weight of 520.90 g/mol. Its IUPAC name is [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
• PubChem CID: 101088606
• Molecular Formula: C30H52O3SSi
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.34
• IUPAC Name: [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C
• InChI: InChI=1S/C30H52O3SSi/c1-8-35(9-2,10-3)33-29(5,6)22-14-16-24(4)26-20-21-27-28(19-15-23-30(26,27)7)34(31,32)25-17-12-11-13-18-25/h11-13,17-18,24,26-28H,8-10,14-16,19-23H2,1-7H3/t24-,26-,27+,28-,30-/m0/s1
• InChIKey: KXFQPLSEFPGNRC-MDOFJTOVSA-N
• XLogP: 8.65
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.90
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?

The IUPAC name of [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane (CID 101088606) is [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane.

What is the SMILES notation for [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?

The canonical SMILES for [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CCC[C@]21C.

What is the InChIKey of [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?

The InChIKey is KXFQPLSEFPGNRC-MDOFJTOVSA-N. The full InChI is InChI=1S/C30H52O3SSi/c1-8-35(9-2,10-3)33-29(5,6)22-14-16-24(4)26-20-21-27-28(19-15-23-30(26,27)7)34(31,32)25-17-12-11-13-18-25/h11-13,17-18,24,26-28H,8-10,14-16,19-23H2,1-7H3/t24-,26-,27+,28-,30-/m0/s1.

What are the key properties of [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?

[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane has a molecular weight of 520.90 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 101088606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).