[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate

C36H44O8SSi — CID 11365855

About [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate (PubChem CID 11365855) has the molecular formula C36H44O8SSi and a molecular weight of 664.89 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
• PubChem CID: 11365855
• Molecular Formula: C36H44O8SSi
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.25
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
• SMILES: C=CCOC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C36H44O8SSi/c1-7-23-39-35(38)41-25-29-30(40-24-26-17-11-8-12-18-26)31(44-46(5,6)36(2,3)4)32(43-33(37)27-19-13-9-14-20-27)34(42-29)45-28-21-15-10-16-22-28/h7-22,29-32,34H,1,23-25H2,2-6H3/t29-,30-,31+,32-,34+/m1/s1
• InChIKey: KABCINUFGZQNDH-PUPFNBACSA-N
• XLogP: 8.04
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate (CID 11365855) is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate is C=CCOC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The InChIKey is KABCINUFGZQNDH-PUPFNBACSA-N. The full InChI is InChI=1S/C36H44O8SSi/c1-7-23-39-35(38)41-25-29-30(40-24-26-17-11-8-12-18-26)31(44-46(5,6)36(2,3)4)32(43-33(37)27-19-13-9-14-20-27)34(42-29)45-28-21-15-10-16-22-28/h7-22,29-32,34H,1,23-25H2,2-6H3/t29-,30-,31+,32-,34+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate has a molecular weight of 664.89 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 11365855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).