methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate

C42H43N3O12 — CID 90949111

About methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate

methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate (PubChem CID 90949111) has the molecular formula C42H43N3O12 and a molecular weight of 781.82 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 90949111
• Molecular Formula: C42H43N3O12
• Molecular Weight: 781.82 g/mol
• Exact Mass: 781.28
• IUPAC Name: methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
• SMILES: CCC1O[C@H](O[C@@H]2C(C(=O)OC)O[C@@H](OCc3ccccc3)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C42H43N3O12/c1-3-30-32(46)33(51-24-26-16-8-4-9-17-26)31(44-45-43)41(53-30)56-34-35(54-38(47)28-20-12-6-13-21-28)37(55-39(48)29-22-14-7-15-23-29)42(57-36(34)40(49)50-2)52-25-27-18-10-5-11-19-27/h4-23,30-37,41-42,46H,3,24-25H2,1-2H3/t30?,31?,32-,33-,34+,35+,36?,37?,41-,42-/m1/s1
• InChIKey: QJOFUWBVMHHZPT-GODCJPFISA-N
• XLogP: 5.70
• TPSA: 194.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate (CID 90949111) is methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate is CCC1O[C@H](O[C@@H]2C(C(=O)OC)O[C@@H](OCc3ccccc3)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O.

What is the InChIKey of methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate?

The InChIKey is QJOFUWBVMHHZPT-GODCJPFISA-N. The full InChI is InChI=1S/C42H43N3O12/c1-3-30-32(46)33(51-24-26-16-8-4-9-17-26)31(44-45-43)41(53-30)56-34-35(54-38(47)28-20-12-6-13-21-28)37(55-39(48)29-22-14-7-15-23-29)42(57-36(34)40(49)50-2)52-25-27-18-10-5-11-19-27/h4-23,30-37,41-42,46H,3,24-25H2,1-2H3/t30?,31?,32-,33-,34+,35+,36?,37?,41-,42-/m1/s1.

What are the key properties of methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate?

methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate has a molecular weight of 781.82 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 90949111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).