[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

C76H76O12SSi — CID 56651509

About [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (PubChem CID 56651509) has the molecular formula C76H76O12SSi and a molecular weight of 1241.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
• PubChem CID: 56651509
• Molecular Formula: C76H76O12SSi
• Molecular Weight: 1241.59 g/mol
• Exact Mass: 1240.48
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C76H76O12SSi/c1-76(2,3)90(62-45-27-11-28-46-62,63-47-29-12-30-48-63)83-54-65-67(69(86-72(77)59-39-21-8-22-40-59)71(87-73(78)60-41-23-9-24-42-60)75(85-65)89-61-43-25-10-26-44-61)88-74-70(82-52-58-37-19-7-20-38-58)68(81-51-57-35-17-6-18-36-57)66(80-50-56-33-15-5-16-34-56)64(84-74)53-79-49-55-31-13-4-14-32-55/h4-48,64-71,74-75H,49-54H2,1-3H3/t64-,65-,66-,67-,68+,69+,70-,71-,74-,75+/m1/s1
• InChIKey: HQKXMEHIRYWPAO-TVKOUFCUSA-N
• XLogP: 13.61
• TPSA: 126.44 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.59
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (CID 56651509) is [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The InChIKey is HQKXMEHIRYWPAO-TVKOUFCUSA-N. The full InChI is InChI=1S/C76H76O12SSi/c1-76(2,3)90(62-45-27-11-28-46-62,63-47-29-12-30-48-63)83-54-65-67(69(86-72(77)59-39-21-8-22-40-59)71(87-73(78)60-41-23-9-24-42-60)75(85-65)89-61-43-25-10-26-44-61)88-74-70(82-52-58-37-19-7-20-38-58)68(81-51-57-35-17-6-18-36-57)66(80-50-56-33-15-5-16-34-56)64(84-74)53-79-49-55-31-13-4-14-32-55/h4-48,64-71,74-75H,49-54H2,1-3H3/t64-,65-,66-,67-,68+,69+,70-,71-,74-,75+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate has a molecular weight of 1241.59 g/mol, XLogP of 13.61, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is sourced from PubChem (CID 56651509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).