[(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane

C35H44O5SSi — CID 99771607

About [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane

[(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 99771607) has the molecular formula C35H44O5SSi and a molecular weight of 604.89 g/mol. Its IUPAC name is [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 99771607
• Molecular Formula: C35H44O5SSi
• Molecular Weight: 604.89 g/mol
• Exact Mass: 604.27
• IUPAC Name: [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H44O5SSi/c1-33(2,3)42(4,5)40-27-31-26-35(38-21-22-39-35)30(23-28-15-9-6-10-16-28)25-34(31,24-29-17-11-7-12-18-29)41(36,37)32-19-13-8-14-20-32/h6-20,25,31H,21-24,26-27H2,1-5H3/t31-,34+/m0/s1
• InChIKey: SPULGTDHJKKOPW-AFPLUKJUSA-N
• XLogP: 7.40
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane (CID 99771607) is [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is SPULGTDHJKKOPW-AFPLUKJUSA-N. The full InChI is InChI=1S/C35H44O5SSi/c1-33(2,3)42(4,5)40-27-31-26-35(38-21-22-39-35)30(23-28-15-9-6-10-16-28)25-34(31,24-29-17-11-7-12-18-29)41(36,37)32-19-13-8-14-20-32/h6-20,25,31H,21-24,26-27H2,1-5H3/t31-,34+/m0/s1.

What are the key properties of [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane?

[(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 604.89 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 99771607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).