methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

C38H43N3O13 — CID 54613778

About methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 54613778) has the molecular formula C38H43N3O13 and a molecular weight of 749.77 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 54613778
• Molecular Formula: C38H43N3O13
• Molecular Weight: 749.77 g/mol
• Exact Mass: 749.28
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])C(OCc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C38H43N3O13/c1-23(42)47-22-28-31(32(48-19-25-13-7-4-8-14-25)29(40-41-39)37(52-28)50-21-27-17-11-6-12-18-27)53-38-35(51-24(2)43)33(30(44)34(54-38)36(45)46-3)49-20-26-15-9-5-10-16-26/h4-18,28-35,37-38,44H,19-22H2,1-3H3/t28-,29-,30+,31-,32-,33+,34-,35-,37?,38-/m1/s1
• InChIKey: PPPJWFWHLOCRDJ-FYQLPKBLSA-N
• XLogP: 3.92
• TPSA: 203.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 54613778) is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])C(OCc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O.

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is PPPJWFWHLOCRDJ-FYQLPKBLSA-N. The full InChI is InChI=1S/C38H43N3O13/c1-23(42)47-22-28-31(32(48-19-25-13-7-4-8-14-25)29(40-41-39)37(52-28)50-21-27-17-11-6-12-18-27)53-38-35(51-24(2)43)33(30(44)34(54-38)36(45)46-3)49-20-26-15-9-5-10-16-26/h4-18,28-35,37-38,44H,19-22H2,1-3H3/t28-,29-,30+,31-,32-,33+,34-,35-,37?,38-/m1/s1.

What are the key properties of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 749.77 g/mol, XLogP of 3.92, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-azido-4,6-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 54613778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).