(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C18H19F3O10S — CID 138505934

IUPAC(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@@](C)(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C18H19F3O10S/c1-9(22)28-13-14(31-32(25,26)18(19,20)21)12-11(29-15(13)16(23)24)8-27-17(2,30-12)10-6-4-3-5-7-10/h3-7,11-15H,8H2,1-2H3,(H,23,24)/t11-,12+,13-,14-,15-,17+/m1/s1
InChIKeyHEIKMFVSBSUJHL-HJZPKHDNSA-N
MW484.40 g/mol
LogP1.29
Rot. Bonds5

About (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 138505934) has the molecular formula C18H19F3O10S and a molecular weight of 484.40 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID138505934
Molecular FormulaC18H19F3O10S
Molecular Weight484.40 g/mol
Exact Mass484.07
IUPAC Name(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@@](C)(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O
InChIInChI=1S/C18H19F3O10S/c1-9(22)28-13-14(31-32(25,26)18(19,20)21)12-11(29-15(13)16(23)24)8-27-17(2,30-12)10-6-4-3-5-7-10/h3-7,11-15H,8H2,1-2H3,(H,23,24)/t11-,12+,13-,14-,15-,17+/m1/s1
InChIKeyHEIKMFVSBSUJHL-HJZPKHDNSA-N
XLogP1.29
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 138505934) is (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is CC(=O)O[C@@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@@](C)(c3ccccc3)OC[C@H]2O[C@H]1C(=O)O.
What is the InChIKey of (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is HEIKMFVSBSUJHL-HJZPKHDNSA-N. The full InChI is InChI=1S/C18H19F3O10S/c1-9(22)28-13-14(31-32(25,26)18(19,20)21)12-11(29-15(13)16(23)24)8-27-17(2,30-12)10-6-4-3-5-7-10/h3-7,11-15H,8H2,1-2H3,(H,23,24)/t11-,12+,13-,14-,15-,17+/m1/s1.
What are the key properties of (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?
(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 484.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 138505934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).