[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate

C25H28Cl3NO8S — CID 101491605

IUPAC[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1NCc1ccccc1
InChIInChI=1S/C25H28Cl3NO8S/c1-2-13-32-24-20(29-14-17-9-5-3-6-10-17)22(37-38(30,31)34-16-25(26,27)28)21-19(35-24)15-33-23(36-21)18-11-7-4-8-12-18/h2-12,19-24,29H,1,13-16H2/t19-,20-,21-,22-,23?,24+/m1/s1
InChIKeyIQDMYVYLDXTFOF-AUQUAXPWSA-N
MW608.92 g/mol
LogP4.20
Rot. Bonds11

About [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate

[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate (PubChem CID 101491605) has the molecular formula C25H28Cl3NO8S and a molecular weight of 608.92 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate
PubChem CID101491605
Molecular FormulaC25H28Cl3NO8S
Molecular Weight608.92 g/mol
Exact Mass607.06
IUPAC Name[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1NCc1ccccc1
InChIInChI=1S/C25H28Cl3NO8S/c1-2-13-32-24-20(29-14-17-9-5-3-6-10-17)22(37-38(30,31)34-16-25(26,27)28)21-19(35-24)15-33-23(36-21)18-11-7-4-8-12-18/h2-12,19-24,29H,1,13-16H2/t19-,20-,21-,22-,23?,24+/m1/s1
InChIKeyIQDMYVYLDXTFOF-AUQUAXPWSA-N
XLogP4.20
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(2,2,2-trichloroethoxysulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate
CID 44605925
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
[(4aR,6S,7R,8S,8aR)-2-phenyl-6-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 139345702
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 139345645
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate?
The IUPAC name of [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate (CID 101491605) is [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate?
The canonical SMILES for [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1NCc1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate?
The InChIKey is IQDMYVYLDXTFOF-AUQUAXPWSA-N. The full InChI is InChI=1S/C25H28Cl3NO8S/c1-2-13-32-24-20(29-14-17-9-5-3-6-10-17)22(37-38(30,31)34-16-25(26,27)28)21-19(35-24)15-33-23(36-21)18-11-7-4-8-12-18/h2-12,19-24,29H,1,13-16H2/t19-,20-,21-,22-,23?,24+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate?
[(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate has a molecular weight of 608.92 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aR)-7-(benzylamino)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate is sourced from PubChem (CID 101491605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).