(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one

C25H42O4SSi — CID 10552185

About (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one

(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one (PubChem CID 10552185) has the molecular formula C25H42O4SSi and a molecular weight of 466.76 g/mol. Its IUPAC name is (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one.

Molecular Properties

• Compound Name: (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
• PubChem CID: 10552185
• Molecular Formula: C25H42O4SSi
• Molecular Weight: 466.76 g/mol
• Exact Mass: 466.26
• IUPAC Name: (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
• SMILES: C=CC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H42O4SSi/c1-11-25(7,8)23(26)20(3)22(29-31(9,10)24(4,5)6)19(2)17-18-30(27,28)21-15-13-12-14-16-21/h11-16,19-20,22H,1,17-18H2,2-10H3/t19-,20+,22-/m0/s1
• InChIKey: BHUQKIYJMMUQJE-VWPQPMDRSA-N
• XLogP: 6.29
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.76
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
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 (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one?

The IUPAC name of (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one (CID 10552185) is (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one.

What is the SMILES notation for (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one?

The canonical SMILES for (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one is C=CC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1.

What is the InChIKey of (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one?

The InChIKey is BHUQKIYJMMUQJE-VWPQPMDRSA-N. The full InChI is InChI=1S/C25H42O4SSi/c1-11-25(7,8)23(26)20(3)22(29-31(9,10)24(4,5)6)19(2)17-18-30(27,28)21-15-13-12-14-16-21/h11-16,19-20,22H,1,17-18H2,2-10H3/t19-,20+,22-/m0/s1.

What are the key properties of (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one?

(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one has a molecular weight of 466.76 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one is sourced from PubChem (CID 10552185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).