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

C25H24Cl6N2O7 — CID 91261038

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

[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (PubChem CID 91261038) has the molecular formula C25H24Cl6N2O7 and a molecular weight of 677.19 g/mol. Its IUPAC name is [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 91261038
• Molecular Formula: C25H24Cl6N2O7
• Molecular Weight: 677.19 g/mol
• Exact Mass: 673.97
• IUPAC Name: [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-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]2C(OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H24Cl6N2O7/c26-24(27,28)13-37-23(34)33-17-19(35-11-14-7-3-1-4-8-14)18-16(38-21(17)40-22(32)25(29,30)31)12-36-20(39-18)15-9-5-2-6-10-15/h1-10,16-21,32H,11-13H2,(H,33,34)/b32-22+/t16?,17-,18-,19?,20?,21+/m1/s1
• InChIKey: HZOLTXBVAIHCFZ-ZTALWJHUSA-N
• XLogP: 6.24
• TPSA: 108.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (CID 91261038) is [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-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 [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-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]2C(OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.

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

The InChIKey is HZOLTXBVAIHCFZ-ZTALWJHUSA-N. The full InChI is InChI=1S/C25H24Cl6N2O7/c26-24(27,28)13-37-23(34)33-17-19(35-11-14-7-3-1-4-8-14)18-16(38-21(17)40-22(32)25(29,30)31)12-36-20(39-18)15-9-5-2-6-10-15/h1-10,16-21,32H,11-13H2,(H,33,34)/b32-22+/t16?,17-,18-,19?,20?,21+/m1/s1.

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

[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate has a molecular weight of 677.19 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91261038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).