7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid

C26H42F8O12SSi — CID 162542994

IUPAC7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCCOCOC1C(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OCC[Si](C)(C)C)OC2COC(C)(C)O[C@H]21
InChIInChI=1S/C26H42F8O12SSi/c1-7-39-15-41-19-18-16(14-42-22(2,3)44-18)43-21(40-12-13-48(4,5)6)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)11-9-8-10-17(35)36/h16,18-21H,7-15H2,1-6H3,(H,35,36)/t16?,18-,19?,20?,21-/m1/s1
InChIKeyDFTGNHNOFNORGM-IZUIXIRESA-N
MW758.75 g/mol
LogP5.39
Rot. Bonds20

About 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid

7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid (PubChem CID 162542994) has the molecular formula C26H42F8O12SSi and a molecular weight of 758.75 g/mol. Its IUPAC name is 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid.

Molecular Properties

Compound Name7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
PubChem CID162542994
Molecular FormulaC26H42F8O12SSi
Molecular Weight758.75 g/mol
Exact Mass758.20
IUPAC Name7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCCOCOC1C(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OCC[Si](C)(C)C)OC2COC(C)(C)O[C@H]21
InChIInChI=1S/C26H42F8O12SSi/c1-7-39-15-41-19-18-16(14-42-22(2,3)44-18)43-21(40-12-13-48(4,5)6)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)11-9-8-10-17(35)36/h16,18-21H,7-15H2,1-6H3,(H,35,36)/t16?,18-,19?,20?,21-/m1/s1
InChIKeyDFTGNHNOFNORGM-IZUIXIRESA-N
XLogP5.39
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The IUPAC name of 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid (CID 162542994) is 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid.
What is the SMILES notation for 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The canonical SMILES for 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid is CCOCOC1C(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OCC[Si](C)(C)C)OC2COC(C)(C)O[C@H]21.
What is the InChIKey of 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The InChIKey is DFTGNHNOFNORGM-IZUIXIRESA-N. The full InChI is InChI=1S/C26H42F8O12SSi/c1-7-39-15-41-19-18-16(14-42-22(2,3)44-18)43-21(40-12-13-48(4,5)6)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)11-9-8-10-17(35)36/h16,18-21H,7-15H2,1-6H3,(H,35,36)/t16?,18-,19?,20?,21-/m1/s1.
What are the key properties of 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid has a molecular weight of 758.75 g/mol, XLogP of 5.39, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(6R,8aR)-8-(ethoxymethoxy)-2,2-dimethyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid is sourced from PubChem (CID 162542994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).