[(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

C19H19Cl3F3NO8S — CID 139345702

IUPAC[(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
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3F3NO8S/c1-2-8-30-16-12(26-17(27)18(20,21)22)14(34-35(28,29)19(23,24)25)13-11(32-16)9-31-15(33-13)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,26,27)/t11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyJADWDYBAZPXNGV-BFTFSUECSA-N
MW584.78 g/mol
LogP3.12
Rot. Bonds7

About [(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

[(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 (PubChem CID 139345702) has the molecular formula C19H19Cl3F3NO8S and a molecular weight of 584.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139345702
Molecular FormulaC19H19Cl3F3NO8S
Molecular Weight584.78 g/mol
Exact Mass582.98
IUPAC Name[(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
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3F3NO8S/c1-2-8-30-16-12(26-17(27)18(20,21)22)14(34-35(28,29)19(23,24)25)13-11(32-16)9-31-15(33-13)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,26,27)/t11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyJADWDYBAZPXNGV-BFTFSUECSA-N
XLogP3.12
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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-[(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,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
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
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
N-[(2S,3R,4R,5S,6R)-5-[[(2S,4aR,6S,7R,8R,8aR)-2-phenyl-8-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
CID 53376186
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,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 91471795
methyl 6-[[8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 22298266
methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640145
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is JADWDYBAZPXNGV-BFTFSUECSA-N. The full InChI is InChI=1S/C19H19Cl3F3NO8S/c1-2-8-30-16-12(26-17(27)18(20,21)22)14(34-35(28,29)19(23,24)25)13-11(32-16)9-31-15(33-13)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,26,27)/t11-,12-,13-,14+,15?,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 584.78 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139345702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).