[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate

C66H81Cl3N4O18 — CID 159949678

About [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate

[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate (PubChem CID 159949678) has the molecular formula C66H81Cl3N4O18 and a molecular weight of 1324.74 g/mol. Its IUPAC name is [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
• PubChem CID: 159949678
• Molecular Formula: C66H81Cl3N4O18
• Molecular Weight: 1324.74 g/mol
• Exact Mass: 1322.46
• IUPAC Name: [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
• SMILES: CC[C@@H](C)C1OC(OC2C(C)C(OCCCCCN=[N+]=[N-])OC3COC(c4ccccc4)OC32)C(OC(=O)c2ccccc2)C1OC1OC2COC(c3ccccc3)OC2C(O[C@@H]2O[C@@H]([C@H](C)CC)[C@@H](C)C2OC(=O)c2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C66H81Cl3N4O18/c1-7-37(3)48-39(5)51(83-57(74)41-24-14-9-15-25-41)63(85-48)90-54-47(72-65(76)80-36-66(67,68)69)62(82-46-35-79-61(89-53(46)54)44-30-20-12-21-31-44)91-55-49(38(4)8-2)86-64(56(55)84-58(75)42-26-16-10-17-27-42)87-50-40(6)59(77-33-23-13-22-32-71-73-70)81-45-34-78-60(88-52(45)50)43-28-18-11-19-29-43/h9-12,14-21,24-31,37-40,45-56,59-64H,7-8,13,22-23,32-36H2,1-6H3,(H,72,76)/t37-,38-,39-,40?,45?,46?,47?,48+,49?,50?,51?,52?,53?,54?,55?,56?,59?,60?,61?,62?,63+,64?/m1/s1
• InChIKey: OBYFTHZZHLESFZ-WPYKCGLYSA-N
• XLogP: 12.05
• TPSA: 250.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.74
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate?

The IUPAC name of [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate (CID 159949678) is [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate?

The canonical SMILES for [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate is CC[C@@H](C)C1OC(OC2C(C)C(OCCCCCN=[N+]=[N-])OC3COC(c4ccccc4)OC32)C(OC(=O)c2ccccc2)C1OC1OC2COC(c3ccccc3)OC2C(O[C@@H]2O[C@@H]([C@H](C)CC)[C@@H](C)C2OC(=O)c2ccccc2)C1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate?

The InChIKey is OBYFTHZZHLESFZ-WPYKCGLYSA-N. The full InChI is InChI=1S/C66H81Cl3N4O18/c1-7-37(3)48-39(5)51(83-57(74)41-24-14-9-15-25-41)63(85-48)90-54-47(72-65(76)80-36-66(67,68)69)62(82-46-35-79-61(89-53(46)54)44-30-20-12-21-31-44)91-55-49(38(4)8-2)86-64(56(55)84-58(75)42-26-16-10-17-27-42)87-50-40(6)59(77-33-23-13-22-32-71-73-70)81-45-34-78-60(88-52(45)50)43-28-18-11-19-29-43/h9-12,14-21,24-31,37-40,45-56,59-64H,7-8,13,22-23,32-36H2,1-6H3,(H,72,76)/t37-,38-,39-,40?,45?,46?,47?,48+,49?,50?,51?,52?,53?,54?,55?,56?,59?,60?,61?,62?,63+,64?/m1/s1.

What are the key properties of [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate?

[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate has a molecular weight of 1324.74 g/mol, XLogP of 12.05, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 159949678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).