[(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate

C23H32Cl3NO6 — CID 129142274

About [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate

[(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (PubChem CID 129142274) has the molecular formula C23H32Cl3NO6 and a molecular weight of 524.87 g/mol. Its IUPAC name is [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 129142274
• Molecular Formula: C23H32Cl3NO6
• Molecular Weight: 524.87 g/mol
• Exact Mass: 523.13
• IUPAC Name: [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/O[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCCCC)C1OCCCC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C23H32Cl3NO6/c1-3-5-12-28-18-17-16(14-30-20(32-17)15-10-8-7-9-11-15)31-21(19(18)29-13-6-4-2)33-22(27)23(24,25)26/h7-11,16-21,27H,3-6,12-14H2,1-2H3/b27-22+/t16?,17-,18-,19?,20?,21+/m0/s1
• InChIKey: MKOARZRECJWFCH-GGGFHGMESA-N
• XLogP: 5.56
• TPSA: 79.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.87
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (CID 129142274) is [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCCCC)C1OCCCC)C(Cl)(Cl)Cl.

What is the InChIKey of [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The InChIKey is MKOARZRECJWFCH-GGGFHGMESA-N. The full InChI is InChI=1S/C23H32Cl3NO6/c1-3-5-12-28-18-17-16(14-30-20(32-17)15-10-8-7-9-11-15)31-21(19(18)29-13-6-4-2)33-22(27)23(24,25)26/h7-11,16-21,27H,3-6,12-14H2,1-2H3/b27-22+/t16?,17-,18-,19?,20?,21+/m0/s1.

What are the key properties of [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

[(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate has a molecular weight of 524.87 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 129142274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).