(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C30H36O5SSi — CID 58678977

IUPAC(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O
InChIInChI=1S/C30H36O5SSi/c1-30(2,3)37(22-16-10-6-11-17-22,23-18-12-7-13-19-23)35-27-25(31)29(36-4)33-24-20-32-28(34-26(24)27)21-14-8-5-9-15-21/h5-19,24-29,31H,20H2,1-4H3/t24?,25?,26-,27+,28?,29-/m0/s1
InChIKeyVAGXRKALJYSJQM-CVLFNXMLSA-N
MW536.77 g/mol
LogP4.49
Rot. Bonds6

About (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 58678977) has the molecular formula C30H36O5SSi and a molecular weight of 536.77 g/mol. Its IUPAC name is (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID58678977
Molecular FormulaC30H36O5SSi
Molecular Weight536.77 g/mol
Exact Mass536.21
IUPAC Name(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O
InChIInChI=1S/C30H36O5SSi/c1-30(2,3)37(22-16-10-6-11-17-22,23-18-12-7-13-19-23)35-27-25(31)29(36-4)33-24-20-32-28(34-26(24)27)21-14-8-5-9-15-21/h5-19,24-29,31H,20H2,1-4H3/t24?,25?,26-,27+,28?,29-/m0/s1
InChIKeyVAGXRKALJYSJQM-CVLFNXMLSA-N
XLogP4.49
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 58678977) is (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1O.
What is the InChIKey of (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is VAGXRKALJYSJQM-CVLFNXMLSA-N. The full InChI is InChI=1S/C30H36O5SSi/c1-30(2,3)37(22-16-10-6-11-17-22,23-18-12-7-13-19-23)35-27-25(31)29(36-4)33-24-20-32-28(34-26(24)27)21-14-8-5-9-15-21/h5-19,24-29,31H,20H2,1-4H3/t24?,25?,26-,27+,28?,29-/m0/s1.
What are the key properties of (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 536.77 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 58678977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).