[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

C16H16F6O10S2 — CID 11284212

IUPAC[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F6O10S2/c1-27-14-12(32-34(25,26)16(20,21)22)11(31-33(23,24)15(17,18)19)10-9(29-14)7-28-13(30-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyODXUIYBUXIMRTI-WNWFYDSVSA-N
MW546.42 g/mol
LogP1.94
Rot. Bonds6

About [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (PubChem CID 11284212) has the molecular formula C16H16F6O10S2 and a molecular weight of 546.42 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
PubChem CID11284212
Molecular FormulaC16H16F6O10S2
Molecular Weight546.42 g/mol
Exact Mass546.01
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F6O10S2/c1-27-14-12(32-34(25,26)16(20,21)22)11(31-33(23,24)15(17,18)19)10-9(29-14)7-28-13(30-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyODXUIYBUXIMRTI-WNWFYDSVSA-N
XLogP1.94
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588456
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10070976
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
(2-Methoxy-6-methyl-5-phenylmethoxy-3-sulfooxyoxan-4-yl) hydrogen sulfate
CID 44291903
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588457
(2R,4aR,6R,7S,8S,8aR)-6-fluoro-7-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21595961
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240
beta-L-Ribopyranoside, phenylmethyl 2,3-anhydro-,trifluoromethanesulfonate
CID 156163
[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
CID 10255549
Tf(-2)[pivaloyl(-3)][pivaloyl(-6)]Glc4Ac(b)-O-Bn
CID 10886610

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (CID 11284212) is [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The InChIKey is ODXUIYBUXIMRTI-WNWFYDSVSA-N. The full InChI is InChI=1S/C16H16F6O10S2/c1-27-14-12(32-34(25,26)16(20,21)22)11(31-33(23,24)15(17,18)19)10-9(29-14)7-28-13(30-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate has a molecular weight of 546.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11284212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).