N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene

C51H54Cl9F3N3O14P — CID 159574519

About N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene

N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene (PubChem CID 159574519) has the molecular formula C51H54Cl9F3N3O14P and a molecular weight of 1340.04 g/mol. Its IUPAC name is N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene.

Molecular Properties

• Compound Name: N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
• PubChem CID: 159574519
• Molecular Formula: C51H54Cl9F3N3O14P
• Molecular Weight: 1340.04 g/mol
• Exact Mass: 1335.05
• IUPAC Name: N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
• SMILES: C[C@@H]1C(NC(=O)C(Cl)(Cl)Cl)C(OPC(=O)C(F)(F)F)OC2COC(c3ccccc3)O[C@H]21.C[C@@H]1C2N=C(C(Cl)(Cl)Cl)O[C@H]2OC2COC(c3ccccc3)O[C@H]21.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H18Cl3F3NO6P.C17H20Cl3NO4.C16H16Cl3NO4/c1-8-11(25-15(26)17(19,20)21)14(31-32-16(27)18(22,23)24)29-10-7-28-13(30-12(8)10)9-5-3-2-4-6-9;1-9-13(21-16(22)17(18,19)20)10(2)24-12-8-23-15(25-14(9)12)11-6-4-3-5-7-11;1-8-11-14(24-15(20-11)16(17,18)19)22-10-7-21-13(23-12(8)10)9-5-3-2-4-6-9/h2-6,8,10-14,32H,7H2,1H3,(H,25,26);3-7,9-10,12-15H,8H2,1-2H3,(H,21,22);2-6,8,10-14H,7H2,1H3/t8-,10?,11?,12+,13?,14?;9-,10+,12?,13?,14+,15?;8-,10?,11?,12+,13?,14-/m111/s1
• InChIKey: MIFQKNPDLRZLJL-HOUGQQHASA-N
• XLogP: 11.02
• TPSA: 189.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.04
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The IUPAC name of N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene (CID 159574519) is N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene.

What is the SMILES notation for N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The canonical SMILES for N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene is C[C@@H]1C(NC(=O)C(Cl)(Cl)Cl)C(OPC(=O)C(F)(F)F)OC2COC(c3ccccc3)O[C@H]21.C[C@@H]1C2N=C(C(Cl)(Cl)Cl)O[C@H]2OC2COC(c3ccccc3)O[C@H]21.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The InChIKey is MIFQKNPDLRZLJL-HOUGQQHASA-N. The full InChI is InChI=1S/C18H18Cl3F3NO6P.C17H20Cl3NO4.C16H16Cl3NO4/c1-8-11(25-15(26)17(19,20)21)14(31-32-16(27)18(22,23)24)29-10-7-28-13(30-12(8)10)9-5-3-2-4-6-9;1-9-13(21-16(22)17(18,19)20)10(2)24-12-8-23-15(25-14(9)12)11-6-4-3-5-7-11;1-8-11-14(24-15(20-11)16(17,18)19)22-10-7-21-13(23-12(8)10)9-5-3-2-4-6-9/h2-6,8,10-14,32H,7H2,1H3,(H,25,26);3-7,9-10,12-15H,8H2,1-2H3,(H,21,22);2-6,8,10-14H,7H2,1H3/t8-,10?,11?,12+,13?,14?;9-,10+,12?,13?,14+,15?;8-,10?,11?,12+,13?,14-/m111/s1.

What are the key properties of N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene has a molecular weight of 1340.04 g/mol, XLogP of 11.02, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,8R,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;N-[(8R,8aS)-8-methyl-2-phenyl-6-(2,2,2-trifluoroacetyl)phosphanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide;(3R,8R,9S)-8-methyl-11-phenyl-5-(trichloromethyl)-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene is sourced from PubChem (CID 159574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).