(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol

C30H49F3O4SSi — CID 70475423

About (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol

(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol (PubChem CID 70475423) has the molecular formula C30H49F3O4SSi and a molecular weight of 590.87 g/mol. Its IUPAC name is (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
• PubChem CID: 70475423
• Molecular Formula: C30H49F3O4SSi
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.31
• IUPAC Name: (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
• SMILES: CC(CC[C@H](C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C30H49F3O4SSi/c1-21(16-19-26(29(6,34)30(31,32)33)38(35,36)22-13-10-9-11-14-22)23-17-18-24-25(15-12-20-28(23,24)5)37-39(7,8)27(2,3)4/h9-11,13-14,21,23-26,34H,12,15-20H2,1-8H3/t21?,23-,24+,25+,26-,28-,29?/m1/s1
• InChIKey: GSAVSJMALLFSMP-DJFGMMMGSA-N
• XLogP: 8.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol?

The IUPAC name of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol (CID 70475423) is (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol.

What is the SMILES notation for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol?

The canonical SMILES for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol is CC(CC[C@H](C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol?

The InChIKey is GSAVSJMALLFSMP-DJFGMMMGSA-N. The full InChI is InChI=1S/C30H49F3O4SSi/c1-21(16-19-26(29(6,34)30(31,32)33)38(35,36)22-13-10-9-11-14-22)23-17-18-24-25(15-12-20-28(23,24)5)37-39(7,8)27(2,3)4/h9-11,13-14,21,23-26,34H,12,15-20H2,1-8H3/t21?,23-,24+,25+,26-,28-,29?/m1/s1.

What are the key properties of (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol?

(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol has a molecular weight of 590.87 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol is sourced from PubChem (CID 70475423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).