(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol

C30H61NO3SSi2 — CID 58696798

About (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol

(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol (PubChem CID 58696798) has the molecular formula C30H61NO3SSi2 and a molecular weight of 572.06 g/mol. Its IUPAC name is (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
• PubChem CID: 58696798
• Molecular Formula: C30H61NO3SSi2
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.39
• IUPAC Name: (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C(O)C[S@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C30H61NO3SSi2/c1-14-37(15-2,16-3)34-27-18-17-21-30(11)24(19-20-25(27)30)23(4)26(32)22-35(33,28(5,6)7)31-36(12,13)29(8,9)10/h19,23,25-27,32H,14-18,20-22H2,1-13H3/t23-,25-,26?,27-,30+,35+/m0/s1
• InChIKey: KMLKYMAWBKWNOY-SOECDSFSSA-N
• XLogP: 8.78
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol?

The IUPAC name of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol (CID 58696798) is (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol.

What is the SMILES notation for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol?

The canonical SMILES for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C(O)C[S@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol?

The InChIKey is KMLKYMAWBKWNOY-SOECDSFSSA-N. The full InChI is InChI=1S/C30H61NO3SSi2/c1-14-37(15-2,16-3)34-27-18-17-21-30(11)24(19-20-25(27)30)23(4)26(32)22-35(33,28(5,6)7)31-36(12,13)29(8,9)10/h19,23,25-27,32H,14-18,20-22H2,1-13H3/t23-,25-,26?,27-,30+,35+/m0/s1.

What are the key properties of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol?

(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol has a molecular weight of 572.06 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol is sourced from PubChem (CID 58696798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).