4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid

C23H26F8O12S — CID 59012621

IUPAC4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H26F8O12S/c1-3-37-11-39-16-15-13(10-38-18(41-15)12-7-5-4-6-8-12)40-19(36-2)17(16)42-44(34,35)23(30,31)22(28,29)43-21(26,27)20(24,25)9-14(32)33/h4-8,13,15-19H,3,9-11H2,1-2H3,(H,32,33)/t13-,15-,16+,17+,18?,19-/m1/s1
InChIKeyWXNZURFEQNGCFF-RAIRJZKSSA-N
MW678.50 g/mol
LogP3.47
Rot. Bonds15

About 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid

4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid (PubChem CID 59012621) has the molecular formula C23H26F8O12S and a molecular weight of 678.50 g/mol. Its IUPAC name is 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid.

Molecular Properties

Compound Name4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid
PubChem CID59012621
Molecular FormulaC23H26F8O12S
Molecular Weight678.50 g/mol
Exact Mass678.10
IUPAC Name4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H26F8O12S/c1-3-37-11-39-16-15-13(10-38-18(41-15)12-7-5-4-6-8-12)40-19(36-2)17(16)42-44(34,35)23(30,31)22(28,29)43-21(26,27)20(24,25)9-14(32)33/h4-8,13,15-19H,3,9-11H2,1-2H3,(H,32,33)/t13-,15-,16+,17+,18?,19-/m1/s1
InChIKeyWXNZURFEQNGCFF-RAIRJZKSSA-N
XLogP3.47
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid?
The IUPAC name of 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid (CID 59012621) is 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid.
What is the SMILES notation for 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid?
The canonical SMILES for 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid is CCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid?
The InChIKey is WXNZURFEQNGCFF-RAIRJZKSSA-N. The full InChI is InChI=1S/C23H26F8O12S/c1-3-37-11-39-16-15-13(10-38-18(41-15)12-7-5-4-6-8-12)40-19(36-2)17(16)42-44(34,35)23(30,31)22(28,29)43-21(26,27)20(24,25)9-14(32)33/h4-8,13,15-19H,3,9-11H2,1-2H3,(H,32,33)/t13-,15-,16+,17+,18?,19-/m1/s1.
What are the key properties of 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid?
4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid has a molecular weight of 678.50 g/mol, XLogP of 3.47, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4aR,6R,7S,8S,8aR)-8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutanoic acid is sourced from PubChem (CID 59012621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).