[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane

C24H40O5SSi — CID 134936858

About [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 134936858) has the molecular formula C24H40O5SSi and a molecular weight of 468.73 g/mol. Its IUPAC name is [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 134936858
• Molecular Formula: C24H40O5SSi
• Molecular Weight: 468.73 g/mol
• Exact Mass: 468.24
• IUPAC Name: [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: C[C@@H]1CCCO[C@]12O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H]2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H40O5SSi/c1-18-16-22(30(25,26)20-13-9-8-10-14-20)24(19(2)12-11-15-27-24)29-21(18)17-28-31(6,7)23(3,4)5/h8-10,13-14,18-19,21-22H,11-12,15-17H2,1-7H3/t18-,19+,21+,22+,24-/m0/s1
• InChIKey: UEIKNYDSONTKPS-SIPPMDTESA-N
• XLogP: 5.42
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.73
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane (CID 134936858) is [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane is C[C@@H]1CCCO[C@]12O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H]2S(=O)(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is UEIKNYDSONTKPS-SIPPMDTESA-N. The full InChI is InChI=1S/C24H40O5SSi/c1-18-16-22(30(25,26)20-13-9-8-10-14-20)24(19(2)12-11-15-27-24)29-21(18)17-28-31(6,7)23(3,4)5/h8-10,13-14,18-19,21-22H,11-12,15-17H2,1-7H3/t18-,19+,21+,22+,24-/m0/s1.

What are the key properties of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane?

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 468.73 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).