[(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

C79H92Cl3NO17Si — CID 132506201

About [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 132506201) has the molecular formula C79H92Cl3NO17Si and a molecular weight of 1462.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 132506201
• Molecular Formula: C79H92Cl3NO17Si
• Molecular Weight: 1462.04 g/mol
• Exact Mass: 1459.52
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C79H92Cl3NO17Si/c1-8-44-87-74-64(83-77(85)94-53-79(80,81)82)68(90-48-58-36-22-12-23-37-58)67(62(96-74)51-86-45-55-30-16-9-17-31-55)98-76-72(70(100-101(6,7)78(3,4)5)66(89-47-57-34-20-11-21-35-57)63(97-76)52-93-73(84)61-42-28-15-29-43-61)99-75-71(92-50-60-40-26-14-27-41-60)69(91-49-59-38-24-13-25-39-59)65(54(2)95-75)88-46-56-32-18-10-19-33-56/h8-43,54,62-72,74-76H,1,44-53H2,2-7H3,(H,83,85)/t54-,62+,63+,64+,65+,66-,67+,68+,69+,70-,71-,72+,74-,75-,76-/m0/s1
• InChIKey: XQMPSXWDMSYVQO-LNWNVMHXSA-N
• XLogP: 15.01
• TPSA: 184.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.04
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 132506201) is [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is XQMPSXWDMSYVQO-LNWNVMHXSA-N. The full InChI is InChI=1S/C79H92Cl3NO17Si/c1-8-44-87-74-64(83-77(85)94-53-79(80,81)82)68(90-48-58-36-22-12-23-37-58)67(62(96-74)51-86-45-55-30-16-9-17-31-55)98-76-72(70(100-101(6,7)78(3,4)5)66(89-47-57-34-20-11-21-35-57)63(97-76)52-93-73(84)61-42-28-15-29-43-61)99-75-71(92-50-60-40-26-14-27-41-60)69(91-49-59-38-24-13-25-39-59)65(54(2)95-75)88-46-56-32-18-10-19-33-56/h8-43,54,62-72,74-76H,1,44-53H2,2-7H3,(H,83,85)/t54-,62+,63+,64+,65+,66-,67+,68+,69+,70-,71-,72+,74-,75-,76-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1462.04 g/mol, XLogP of 15.01, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxy-6-[(2R,3S,4R,5R,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 132506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).