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

C10H15F3O8S — CID 122391441

IUPAC[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COCO[C@@H]12
InChIInChI=1S/C10H15F3O8S/c1-16-7-6-5(3-18-4-19-6)20-9(8(7)17-2)21-22(14,15)10(11,12)13/h5-9H,3-4H2,1-2H3/t5-,6-,7+,8+,9-/m1/s1
InChIKeyXIKBFIDTWNRUTO-XGQMLPDNSA-N
MW352.28 g/mol
LogP-0.02
Rot. Bonds4

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

[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (PubChem CID 122391441) has the molecular formula C10H15F3O8S and a molecular weight of 352.28 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
PubChem CID122391441
Molecular FormulaC10H15F3O8S
Molecular Weight352.28 g/mol
Exact Mass352.04
IUPAC Name[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COCO[C@@H]12
InChIInChI=1S/C10H15F3O8S/c1-16-7-6-5(3-18-4-19-6)20-9(8(7)17-2)21-22(14,15)10(11,12)13/h5-9H,3-4H2,1-2H3/t5-,6-,7+,8+,9-/m1/s1
InChIKeyXIKBFIDTWNRUTO-XGQMLPDNSA-N
XLogP-0.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11514180
[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate
CID 177393525
[(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
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
CID 90294374
CID 90294374
[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118669106
[(2S,3S,4aR,5R,7S,8S,8aS)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] trifluoromethanesulfonate
CID 101086702
(4aR,6S,7R,8R,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 126761370
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
CID 154612466
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (CID 122391441) is [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is CO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COCO[C@@H]12.
What is the InChIKey of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The InChIKey is XIKBFIDTWNRUTO-XGQMLPDNSA-N. The full InChI is InChI=1S/C10H15F3O8S/c1-16-7-6-5(3-18-4-19-6)20-9(8(7)17-2)21-22(14,15)10(11,12)13/h5-9H,3-4H2,1-2H3/t5-,6-,7+,8+,9-/m1/s1.
What are the key properties of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate has a molecular weight of 352.28 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122391441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).