benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate

C57H62N4O11Si — CID 51356365

About benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate

benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 51356365) has the molecular formula C57H62N4O11Si and a molecular weight of 1007.23 g/mol. Its IUPAC name is benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
• PubChem CID: 51356365
• Molecular Formula: C57H62N4O11Si
• Molecular Weight: 1007.23 g/mol
• Exact Mass: 1006.42
• IUPAC Name: benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
• SMILES: C[C@H]1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](C(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C57H62N4O11Si/c1-39-46(59-56(64)68-38-43-29-17-8-18-30-43)49(47(60-61-58)54(69-39)72-73(57(2,3)4,44-31-19-9-20-32-44)45-33-21-10-22-34-45)70-55-51(66-36-41-25-13-6-14-26-41)48(62)50(65-35-40-23-11-5-12-24-40)52(71-55)53(63)67-37-42-27-15-7-16-28-42/h5-34,39,46-52,54-55,62H,35-38H2,1-4H3,(H,59,64)/t39-,46+,47-,48+,49+,50-,51-,52+,54+,55+/m1/s1
• InChIKey: RDYKCBZJUVRBKK-TUGRJNQPSA-N
• XLogP: 8.67
• TPSA: 189.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.23
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?

The IUPAC name of benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 51356365) is benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate.

What is the SMILES notation for benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?

The canonical SMILES for benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate is C[C@H]1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](C(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?

The InChIKey is RDYKCBZJUVRBKK-TUGRJNQPSA-N. The full InChI is InChI=1S/C57H62N4O11Si/c1-39-46(59-56(64)68-38-43-29-17-8-18-30-43)49(47(60-61-58)54(69-39)72-73(57(2,3)4,44-31-19-9-20-32-44)45-33-21-10-22-34-45)70-55-51(66-36-41-25-13-6-14-26-41)48(62)50(65-35-40-23-11-5-12-24-40)52(71-55)53(63)67-37-42-27-15-7-16-28-42/h5-34,39,46-52,54-55,62H,35-38H2,1-4H3,(H,59,64)/t39-,46+,47-,48+,49+,50-,51-,52+,54+,55+/m1/s1.

What are the key properties of benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?

benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 1007.23 g/mol, XLogP of 8.67, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-3-azido-2-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-4-yl]oxy-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 51356365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).