[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate

C37H35N9O13 — CID 10795506

About [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate

[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate (PubChem CID 10795506) has the molecular formula C37H35N9O13 and a molecular weight of 813.74 g/mol. Its IUPAC name is [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate
• PubChem CID: 10795506
• Molecular Formula: C37H35N9O13
• Molecular Weight: 813.74 g/mol
• Exact Mass: 813.24
• IUPAC Name: [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@H](N=[N+]=[N-])[C@H](OC(=O)CN=[N+]=[N-])[C@@H](CN=[N+]=[N-])O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H35N9O13/c1-50-26-8-19(9-27(51-2)35(26)59-37(49)53-15-18-6-4-3-5-7-18)31-20-10-24-25(55-17-54-24)11-21(20)33(22-16-52-36(48)32(22)31)58-30-12-23(43-46-40)34(28(56-30)13-41-44-38)57-29(47)14-42-45-39/h3-11,22-23,28,30-34H,12-17H2,1-2H3/t22-,23-,28+,30-,31+,32-,33+,34-/m0/s1
• InChIKey: RNELRLZYDNPGOC-RPNHDINPSA-N
• XLogP: 6.47
• TPSA: 289.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate?

The IUPAC name of [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate (CID 10795506) is [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate.

What is the SMILES notation for [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate?

The canonical SMILES for [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@H](N=[N+]=[N-])[C@H](OC(=O)CN=[N+]=[N-])[C@@H](CN=[N+]=[N-])O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate?

The InChIKey is RNELRLZYDNPGOC-RPNHDINPSA-N. The full InChI is InChI=1S/C37H35N9O13/c1-50-26-8-19(9-27(51-2)35(26)59-37(49)53-15-18-6-4-3-5-7-18)31-20-10-24-25(55-17-54-24)11-21(20)33(22-16-52-36(48)32(22)31)58-30-12-23(43-46-40)34(28(56-30)13-41-44-38)57-29(47)14-42-45-39/h3-11,22-23,28,30-34H,12-17H2,1-2H3/t22-,23-,28+,30-,31+,32-,33+,34-/m0/s1.

What are the key properties of [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate?

[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate has a molecular weight of 813.74 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate is sourced from PubChem (CID 10795506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).