[(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

C18H20Cl6O12S2 — CID 44605925

IUPAC[(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1OS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H20Cl6O12S2/c1-29-16-14(36-38(27,28)32-9-18(22,23)24)13(35-37(25,26)31-8-17(19,20)21)12-11(33-16)7-30-15(34-12)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyMHWPJDHIJCJAOD-AQGHMYMLSA-N
MW705.20 g/mol
LogP3.51
Rot. Bonds10

About [(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

[(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 (PubChem CID 44605925) has the molecular formula C18H20Cl6O12S2 and a molecular weight of 705.20 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44605925
Molecular FormulaC18H20Cl6O12S2
Molecular Weight705.20 g/mol
Exact Mass701.85
IUPAC Name[(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1OS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H20Cl6O12S2/c1-29-16-14(36-38(27,28)32-9-18(22,23)24)13(35-37(25,26)31-8-17(19,20)21)12-11(33-16)7-30-15(34-12)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyMHWPJDHIJCJAOD-AQGHMYMLSA-N
XLogP3.51
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
[(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
[(2R,4aS,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98547400
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
[(4aR,6S,8aR)-6-methoxy-2-phenyl-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-trimethylsilane
CID 174009869
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1OS(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is MHWPJDHIJCJAOD-AQGHMYMLSA-N. The full InChI is InChI=1S/C18H20Cl6O12S2/c1-29-16-14(36-38(27,28)32-9-18(22,23)24)13(35-37(25,26)31-8-17(19,20)21)12-11(33-16)7-30-15(34-12)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 705.20 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44605925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).