[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H33Cl3N4O14 — CID 59664247

About [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 59664247) has the molecular formula C29H33Cl3N4O14 and a molecular weight of 767.96 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 59664247
• Molecular Formula: C29H33Cl3N4O14
• Molecular Weight: 767.96 g/mol
• Exact Mass: 766.11
• IUPAC Name: [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C29H33Cl3N4O14/c1-12(37)41-10-17-21(43-13(2)38)23(44-14(3)39)24(45-15(4)40)27(47-17)49-22-19(35-36-34)26(50-28(33)29(30,31)32)46-18-11-42-25(48-20(18)22)16-8-6-5-7-9-16/h5-9,17-27,33H,10-11H2,1-4H3/b33-28+/t17?,18?,19?,20-,21-,22+,23-,24?,25?,26-,27-/m0/s1
• InChIKey: HRMHGMQQUGSIIT-FHUHPZRCSA-N
• XLogP: 3.34
• TPSA: 233.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
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 [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 59664247) is [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is HRMHGMQQUGSIIT-FHUHPZRCSA-N. The full InChI is InChI=1S/C29H33Cl3N4O14/c1-12(37)41-10-17-21(43-13(2)38)23(44-14(3)39)24(45-15(4)40)27(47-17)49-22-19(35-36-34)26(50-28(33)29(30,31)32)46-18-11-42-25(48-20(18)22)16-8-6-5-7-9-16/h5-9,17-27,33H,10-11H2,1-4H3/b33-28+/t17?,18?,19?,20-,21-,22+,23-,24?,25?,26-,27-/m0/s1.

What are the key properties of [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 767.96 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 59664247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).