5-[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]-4,4,5,5-tetrafluoropentanoic acid

C24H28F8O12S — CID 59012614

IUPAC5-[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]-4,4,5,5-tetrafluoropentanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H28F8O12S/c1-3-38-12-40-17-16-14(11-39-19(42-16)13-7-5-4-6-8-13)41-20(37-2)18(17)43-45(35,36)24(31,32)23(29,30)44-22(27,28)21(25,26)10-9-15(33)34/h4-8,14,16-20H,3,9-12H2,1-2H3,(H,33,34)/t14-,16-,17+,18+,19?,20-/m1/s1
InChIKeyUMYVBDRGJRGHSA-BWNNLPAQSA-N
MW692.53 g/mol
LogP3.86
Rot. Bonds16

About 5-[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]-4,4,5,5-tetrafluoropentanoic acid

5-[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]-4,4,5,5-tetrafluoropentanoic acid (PubChem CID 59012614) has the molecular formula C24H28F8O12S and a molecular weight of 692.53 g/mol. Its IUPAC name is 5-[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]-4,4,5,5-tetrafluoropentanoic acid.

Molecular Properties

Compound Name5-[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]-4,4,5,5-tetrafluoropentanoic acid
PubChem CID59012614
Molecular FormulaC24H28F8O12S
Molecular Weight692.53 g/mol
Exact Mass692.12
IUPAC Name5-[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]-4,4,5,5-tetrafluoropentanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H28F8O12S/c1-3-38-12-40-17-16-14(11-39-19(42-16)13-7-5-4-6-8-13)41-20(37-2)18(17)43-45(35,36)24(31,32)23(29,30)44-22(27,28)21(25,26)10-9-15(33)34/h4-8,14,16-20H,3,9-12H2,1-2H3,(H,33,34)/t14-,16-,17+,18+,19?,20-/m1/s1
InChIKeyUMYVBDRGJRGHSA-BWNNLPAQSA-N
XLogP3.86
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.53
LogP ≤ 53.86
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 5-[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]-4,4,5,5-tetrafluoropentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-4,4,5,5-tetrafluoropentanoic acid?
The IUPAC name of 5-[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]-4,4,5,5-tetrafluoropentanoic acid (CID 59012614) is 5-[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]-4,4,5,5-tetrafluoropentanoic acid.
What is the SMILES notation for 5-[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]-4,4,5,5-tetrafluoropentanoic acid?
The canonical SMILES for 5-[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]-4,4,5,5-tetrafluoropentanoic acid is CCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 5-[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]-4,4,5,5-tetrafluoropentanoic acid?
The InChIKey is UMYVBDRGJRGHSA-BWNNLPAQSA-N. The full InChI is InChI=1S/C24H28F8O12S/c1-3-38-12-40-17-16-14(11-39-19(42-16)13-7-5-4-6-8-13)41-20(37-2)18(17)43-45(35,36)24(31,32)23(29,30)44-22(27,28)21(25,26)10-9-15(33)34/h4-8,14,16-20H,3,9-12H2,1-2H3,(H,33,34)/t14-,16-,17+,18+,19?,20-/m1/s1.
What are the key properties of 5-[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]-4,4,5,5-tetrafluoropentanoic acid?
5-[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]-4,4,5,5-tetrafluoropentanoic acid has a molecular weight of 692.53 g/mol, XLogP of 3.86, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-4,4,5,5-tetrafluoropentanoic acid is sourced from PubChem (CID 59012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).