[(2R,4aR,7R,8R,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 25170620

IUPAC[(2R,4aR,7R,8R,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(/OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=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
InChIKeyHZOLTXBVAIHCFZ-DOAIATCESA-N
MW677.19 g/mol
LogP6.24
Rot. Bonds7

About [(2R,4aR,7R,8R,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

[(2R,4aR,7R,8R,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 25170620) has the molecular formula C25H24Cl6N2O7 and a molecular weight of 677.19 g/mol. Its IUPAC name is [(2R,4aR,7R,8R,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[(2R,4aR,7R,8R,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 CID25170620
Molecular FormulaC25H24Cl6N2O7
Molecular Weight677.19 g/mol
Exact Mass673.97
IUPAC Name[(2R,4aR,7R,8R,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(/OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=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
InChIKeyHZOLTXBVAIHCFZ-DOAIATCESA-N
XLogP6.24
TPSA108.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.19
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7R,8R,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 [(2R,4aR,7R,8R,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 25170620) is [(2R,4aR,7R,8R,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 [(2R,4aR,7R,8R,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 [(2R,4aR,7R,8R,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(/OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4aR,7R,8R,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-DOAIATCESA-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 [(2R,4aR,7R,8R,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?
[(2R,4aR,7R,8R,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 [(2R,4aR,7R,8R,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 25170620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).