[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane

C33H42O7SSi — CID 11767246

About [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane

[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11767246) has the molecular formula C33H42O7SSi and a molecular weight of 610.85 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11767246
• Molecular Formula: C33H42O7SSi
• Molecular Weight: 610.85 g/mol
• Exact Mass: 610.24
• IUPAC Name: [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COc1ccc(CO[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H](S(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C33H42O7SSi/c1-33(2,3)42(5,6)40-30-29(36-21-23-17-19-25(35-4)20-18-23)28-27(22-37-31(39-28)24-13-9-7-10-14-24)38-32(30)41(34)26-15-11-8-12-16-26/h7-20,27-32H,21-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,41?/m1/s1
• InChIKey: KAVQNOYDJIHZSW-HCQIWOKWSA-N
• XLogP: 6.62
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.85
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (CID 11767246) is [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is COc1ccc(CO[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H](S(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is KAVQNOYDJIHZSW-HCQIWOKWSA-N. The full InChI is InChI=1S/C33H42O7SSi/c1-33(2,3)42(5,6)40-30-29(36-21-23-17-19-25(35-4)20-18-23)28-27(22-37-31(39-28)24-13-9-7-10-14-24)38-32(30)41(34)26-15-11-8-12-16-26/h7-20,27-32H,21-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,41?/m1/s1.

What are the key properties of [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?

[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 610.85 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11767246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).