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

C28H40O6SSi — CID 100954649

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

[(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 100954649) has the molecular formula C28H40O6SSi and a molecular weight of 532.78 g/mol. Its IUPAC name is [(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-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,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 100954649
• Molecular Formula: C28H40O6SSi
• Molecular Weight: 532.78 g/mol
• Exact Mass: 532.23
• IUPAC Name: [(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCS(=O)C1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H40O6SSi/c1-7-35(29)27-25(34-36(5,6)28(2,3)4)24(30-18-20-14-10-8-11-15-20)23-22(32-27)19-31-26(33-23)21-16-12-9-13-17-21/h8-17,22-27H,7,18-19H2,1-6H3/t22-,23-,24+,25+,26-,27?,35?/m1/s1
• InChIKey: QFCJCLIYIJNQAV-JEUPVFGSSA-N
• XLogP: 5.57
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-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,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (CID 100954649) is [(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-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,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-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,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is CCS(=O)C1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is QFCJCLIYIJNQAV-JEUPVFGSSA-N. The full InChI is InChI=1S/C28H40O6SSi/c1-7-35(29)27-25(34-36(5,6)28(2,3)4)24(30-18-20-14-10-8-11-15-20)23-22(32-27)19-31-26(33-23)21-16-12-9-13-17-21/h8-17,22-27H,7,18-19H2,1-6H3/t22-,23-,24+,25+,26-,27?,35?/m1/s1.

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

[(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 532.78 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 100954649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).