[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate

C38H45N3O10 — CID 159103938

About [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 159103938) has the molecular formula C38H45N3O10 and a molecular weight of 703.79 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
• PubChem CID: 159103938
• Molecular Formula: C38H45N3O10
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.31
• IUPAC Name: [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
• SMILES: CCC1O[C@@H](Oc2ccc(OC)cc2)C(OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C38H45N3O10/c1-6-30-33(51-37-32(40-41-39)24(3)23(2)31(49-37)22-45-25(4)42)34(46-21-26-13-9-7-10-14-26)35(50-36(43)27-15-11-8-12-16-27)38(48-30)47-29-19-17-28(44-5)18-20-29/h7-20,23-24,30-35,37-38H,6,21-22H2,1-5H3/t23-,24-,30?,31?,32?,33+,34+,35?,37+,38+/m0/s1
• InChIKey: LAYBHAZTACGTBO-BHCMUWJOSA-N
• XLogP: 6.64
• TPSA: 156.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate (CID 159103938) is [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate is CCC1O[C@@H](Oc2ccc(OC)cc2)C(OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate?

The InChIKey is LAYBHAZTACGTBO-BHCMUWJOSA-N. The full InChI is InChI=1S/C38H45N3O10/c1-6-30-33(51-37-32(40-41-39)24(3)23(2)31(49-37)22-45-25(4)42)34(46-21-26-13-9-7-10-14-26)35(50-36(43)27-15-11-8-12-16-27)38(48-30)47-29-19-17-28(44-5)18-20-29/h7-20,23-24,30-35,37-38H,6,21-22H2,1-5H3/t23-,24-,30?,31?,32?,33+,34+,35?,37+,38+/m0/s1.

What are the key properties of [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate?

[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 703.79 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 159103938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).