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

C28H38O5SSi — CID 102349961

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

[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102349961) has the molecular formula C28H38O5SSi and a molecular weight of 514.76 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 102349961
• Molecular Formula: C28H38O5SSi
• Molecular Weight: 514.76 g/mol
• Exact Mass: 514.22
• IUPAC Name: [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=CCO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
• InChI: InChI=1S/C28H38O5SSi/c1-7-18-29-25-24(33-35(5,6)28(2,3)4)23-22(31-27(25)34-21-16-12-9-13-17-21)19-30-26(32-23)20-14-10-8-11-15-20/h7-17,22-27H,1,18-19H2,2-6H3/t22-,23-,24+,25+,26?,27-/m1/s1
• InChIKey: CYRJZZDNHNDPLM-GWTRWCDOSA-N
• XLogP: 6.58
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (CID 102349961) is [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is C=CCO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.

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

The InChIKey is CYRJZZDNHNDPLM-GWTRWCDOSA-N. The full InChI is InChI=1S/C28H38O5SSi/c1-7-18-29-25-24(33-35(5,6)28(2,3)4)23-22(31-27(25)34-21-16-12-9-13-17-21)19-30-26(32-23)20-14-10-8-11-15-20/h7-17,22-27H,1,18-19H2,2-6H3/t22-,23-,24+,25+,26?,27-/m1/s1.

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

[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 514.76 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102349961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).