7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid

C21H28F8O11S — CID 89309319

IUPAC7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)O1
InChIInChI=1S/C21H28F8O11S/c1-16(2)34-9-10(36-16)12-13(14-15(35-12)38-17(3,4)37-14)39-41(32,33)21(28,29)20(26,27)40-19(24,25)18(22,23)8-6-5-7-11(30)31/h10,12-15H,5-9H2,1-4H3,(H,30,31)/t10?,12-,13?,14+,15-/m1/s1
InChIKeyCPAMXPSOAVMFGG-BSNOSARKSA-N
MW640.49 g/mol
LogP3.80
Rot. Bonds13

About 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid

7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid (PubChem CID 89309319) has the molecular formula C21H28F8O11S and a molecular weight of 640.49 g/mol. Its IUPAC name is 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid.

Molecular Properties

Compound Name7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
PubChem CID89309319
Molecular FormulaC21H28F8O11S
Molecular Weight640.49 g/mol
Exact Mass640.12
IUPAC Name7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)O1
InChIInChI=1S/C21H28F8O11S/c1-16(2)34-9-10(36-16)12-13(14-15(35-12)38-17(3,4)37-14)39-41(32,33)21(28,29)20(26,27)40-19(24,25)18(22,23)8-6-5-7-11(30)31/h10,12-15H,5-9H2,1-4H3,(H,30,31)/t10?,12-,13?,14+,15-/m1/s1
InChIKeyCPAMXPSOAVMFGG-BSNOSARKSA-N
XLogP3.80
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid with MolForge

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Related Compounds

7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid
CID 173494491
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
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hydrogen sulfate
CID 101418336
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
[(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
CID 22826610
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-(4,4-dimethylpentoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10808340
7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate
CID 10274162
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3-methylbutanoate
CID 23259793

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The IUPAC name of 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid (CID 89309319) is 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid.
What is the SMILES notation for 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The canonical SMILES for 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)O1.
What is the InChIKey of 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
The InChIKey is CPAMXPSOAVMFGG-BSNOSARKSA-N. The full InChI is InChI=1S/C21H28F8O11S/c1-16(2)34-9-10(36-16)12-13(14-15(35-12)38-17(3,4)37-14)39-41(32,33)21(28,29)20(26,27)40-19(24,25)18(22,23)8-6-5-7-11(30)31/h10,12-15H,5-9H2,1-4H3,(H,30,31)/t10?,12-,13?,14+,15-/m1/s1.
What are the key properties of 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid?
7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid has a molecular weight of 640.49 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid is sourced from PubChem (CID 89309319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).