[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate

C58H62O11Si — CID 71814070

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate (PubChem CID 71814070) has the molecular formula C58H62O11Si and a molecular weight of 963.21 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 71814070
• Molecular Formula: C58H62O11Si
• Molecular Weight: 963.21 g/mol
• Exact Mass: 962.41
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
• SMILES: CC(C)(C)[Si](OCCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C58H62O11Si/c1-58(2,3)70(47-36-22-12-23-37-47,48-38-24-13-25-39-48)65-41-27-7-5-4-6-26-40-63-57-52(69-56(62)46-34-20-11-21-35-46)51(68-55(61)45-32-18-10-19-33-45)50(67-54(60)44-30-16-9-17-31-44)49(66-57)42-64-53(59)43-28-14-8-15-29-43/h8-25,28-39,49-52,57H,4-7,26-27,40-42H2,1-3H3/t49-,50-,51+,52-,57-/m1/s1
• InChIKey: RPDMYFNOGQXWGG-DPAXTVHGSA-N
• XLogP: 10.18
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.21
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate (CID 71814070) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate is CC(C)(C)[Si](OCCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate?

The InChIKey is RPDMYFNOGQXWGG-DPAXTVHGSA-N. The full InChI is InChI=1S/C58H62O11Si/c1-58(2,3)70(47-36-22-12-23-37-47,48-38-24-13-25-39-48)65-41-27-7-5-4-6-26-40-63-57-52(69-56(62)46-34-20-11-21-35-46)51(68-55(61)45-32-18-10-19-33-45)50(67-54(60)44-30-16-9-17-31-44)49(66-57)42-64-53(59)43-28-14-8-15-29-43/h8-25,28-39,49-52,57H,4-7,26-27,40-42H2,1-3H3/t49-,50-,51+,52-,57-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate has a molecular weight of 963.21 g/mol, XLogP of 10.18, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 71814070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).