[(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

C36H38Cl6N2O14 — CID 10876732

About [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 10876732) has the molecular formula C36H38Cl6N2O14 and a molecular weight of 935.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 10876732
• Molecular Formula: C36H38Cl6N2O14
• Molecular Weight: 935.42 g/mol
• Exact Mass: 932.05
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H38Cl6N2O14/c1-17(45)50-15-22-26(53-18(2)46)28(54-19(3)47)25(44-34(49)36(40,41)42)32(56-22)58-29-24(43-33(48)35(37,38)39)31(51-14-20-10-6-4-7-11-20)55-23-16-52-30(57-27(23)29)21-12-8-5-9-13-21/h4-13,22-32H,14-16H2,1-3H3,(H,43,48)(H,44,49)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
• InChIKey: RLMBJXFFROEMMU-UUMQBWSDSA-N
• XLogP: 4.29
• TPSA: 192.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (CID 10876732) is [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is RLMBJXFFROEMMU-UUMQBWSDSA-N. The full InChI is InChI=1S/C36H38Cl6N2O14/c1-17(45)50-15-22-26(53-18(2)46)28(54-19(3)47)25(44-34(49)36(40,41)42)32(56-22)58-29-24(43-33(48)35(37,38)39)31(51-14-20-10-6-4-7-11-20)55-23-16-52-30(57-27(23)29)21-12-8-5-9-13-21/h4-13,22-32H,14-16H2,1-3H3,(H,43,48)(H,44,49)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 935.42 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10876732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).