[(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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate

C39H37Cl2N3O15 — CID 10819399

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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate

[(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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate (PubChem CID 10819399) has the molecular formula C39H37Cl2N3O15 and a molecular weight of 858.64 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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate.

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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate
• PubChem CID: 10819399
• Molecular Formula: C39H37Cl2N3O15
• Molecular Weight: 858.64 g/mol
• Exact Mass: 857.16
• 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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@H](N=[N+]=[N-])[C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H37Cl2N3O15/c1-49-27-8-20(9-28(50-2)37(27)59-39(48)53-15-19-6-4-3-5-7-19)33-21-10-25-26(55-18-54-25)11-22(21)35(23-16-52-38(47)34(23)33)58-32-12-24(43-44-42)36(57-31(46)14-41)29(56-32)17-51-30(45)13-40/h3-11,23-24,29,32-36H,12-18H2,1-2H3/t23-,24-,29+,32-,33+,34-,35+,36-/m0/s1
• InChIKey: XVWGSKUZGNCYRX-ZUTQEEPJSA-N
• XLogP: 5.87
• TPSA: 218.57 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.64
LogP ≤ 5	5.87
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate?

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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate (CID 10819399) 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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate.

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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate?

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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@H](N=[N+]=[N-])[C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate?

The InChIKey is XVWGSKUZGNCYRX-ZUTQEEPJSA-N. The full InChI is InChI=1S/C39H37Cl2N3O15/c1-49-27-8-20(9-28(50-2)37(27)59-39(48)53-15-19-6-4-3-5-7-19)33-21-10-25-26(55-18-54-25)11-22(21)35(23-16-52-38(47)34(23)33)58-32-12-24(43-44-42)36(57-31(46)14-41)29(56-32)17-51-30(45)13-40/h3-11,23-24,29,32-36H,12-18H2,1-2H3/t23-,24-,29+,32-,33+,34-,35+,36-/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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate?

[(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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate has a molecular weight of 858.64 g/mol, XLogP of 5.87, 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-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 10819399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).