[(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate

C30H35Cl3N4O13 — CID 89290787

About [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate

[(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate (PubChem CID 89290787) has the molecular formula C30H35Cl3N4O13 and a molecular weight of 765.98 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
• PubChem CID: 89290787
• Molecular Formula: C30H35Cl3N4O13
• Molecular Weight: 765.98 g/mol
• Exact Mass: 764.13
• IUPAC Name: [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-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)C2CC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C30H35Cl3N4O13/c1-13(38)10-18-22(44-15(3)40)23(45-16(4)41)19(11-42-14(2)39)46-27(18)49-25-21(36-37-35)28(50-29(34)30(31,32)33)47-20-12-43-26(48-24(20)25)17-8-6-5-7-9-17/h5-9,18-28,34H,10-12H2,1-4H3/b34-29+/t18?,19?,20?,21?,22-,23+,24+,25-,26?,27+,28-/m1/s1
• InChIKey: YTNJRHQNDCEDRA-SYNWTZPOSA-N
• XLogP: 4.00
• TPSA: 223.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate (CID 89290787) is [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-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)C2CC(C)=O)C1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate?

The InChIKey is YTNJRHQNDCEDRA-SYNWTZPOSA-N. The full InChI is InChI=1S/C30H35Cl3N4O13/c1-13(38)10-18-22(44-15(3)40)23(45-16(4)41)19(11-42-14(2)39)46-27(18)49-25-21(36-37-35)28(50-29(34)30(31,32)33)47-20-12-43-26(48-24(20)25)17-8-6-5-7-9-17/h5-9,18-28,34H,10-12H2,1-4H3/b34-29+/t18?,19?,20?,21?,22-,23+,24+,25-,26?,27+,28-/m1/s1.

What are the key properties of [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate?

[(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate has a molecular weight of 765.98 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-6-[[(6R,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-diacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 89290787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).