[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate

C25H23Cl6NO8S — CID 51039937

IUPAC[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H23Cl6NO8S/c26-24(27,28)12-36-22(33)32-17-19(40-23(34)37-13-25(29,30)31)18-16(38-21(17)41-15-9-5-2-6-10-15)11-35-20(39-18)14-7-3-1-4-8-14/h1-10,16-21H,11-13H2,(H,32,33)/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyURYMNBUEJNWMOH-UFOPBENGSA-N
MW710.24 g/mol
LogP6.97
Rot. Bonds7

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

[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 51039937) has the molecular formula C25H23Cl6NO8S and a molecular weight of 710.24 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
PubChem CID51039937
Molecular FormulaC25H23Cl6NO8S
Molecular Weight710.24 g/mol
Exact Mass706.93
IUPAC Name[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
SMILESO=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H23Cl6NO8S/c26-24(27,28)12-36-22(33)32-17-19(40-23(34)37-13-25(29,30)31)18-16(38-21(17)41-15-9-5-2-6-10-15)11-35-20(39-18)14-7-3-1-4-8-14/h1-10,16-21H,11-13H2,(H,32,33)/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyURYMNBUEJNWMOH-UFOPBENGSA-N
XLogP6.97
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.24
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate (CID 51039937) is [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate is O=C(N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is URYMNBUEJNWMOH-UFOPBENGSA-N. The full InChI is InChI=1S/C25H23Cl6NO8S/c26-24(27,28)12-36-22(33)32-17-19(40-23(34)37-13-25(29,30)31)18-16(38-21(17)41-15-9-5-2-6-10-15)11-35-20(39-18)14-7-3-1-4-8-14/h1-10,16-21H,11-13H2,(H,32,33)/t16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate?
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 710.24 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 51039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).