7-[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]-6,6,7,7-tetrafluoroheptanoic acid

C26H32F8O12S — CID 59012600

IUPAC7-[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]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H32F8O12S/c1-3-40-14-42-19-18-16(13-41-21(44-18)15-9-5-4-6-10-15)43-22(39-2)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)12-8-7-11-17(35)36/h4-6,9-10,16,18-22H,3,7-8,11-14H2,1-2H3,(H,35,36)/t16-,18-,19+,20+,21?,22-/m1/s1
InChIKeyFXZWTOHDMQICSN-JLWRWMOISA-N
MW720.58 g/mol
LogP4.64
Rot. Bonds18

About 7-[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]-6,6,7,7-tetrafluoroheptanoic acid

7-[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]-6,6,7,7-tetrafluoroheptanoic acid (PubChem CID 59012600) has the molecular formula C26H32F8O12S and a molecular weight of 720.58 g/mol. Its IUPAC name is 7-[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]-6,6,7,7-tetrafluoroheptanoic acid.

Molecular Properties

Compound Name7-[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]-6,6,7,7-tetrafluoroheptanoic acid
PubChem CID59012600
Molecular FormulaC26H32F8O12S
Molecular Weight720.58 g/mol
Exact Mass720.15
IUPAC Name7-[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]-6,6,7,7-tetrafluoroheptanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H32F8O12S/c1-3-40-14-42-19-18-16(13-41-21(44-18)15-9-5-4-6-10-15)43-22(39-2)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)12-8-7-11-17(35)36/h4-6,9-10,16,18-22H,3,7-8,11-14H2,1-2H3,(H,35,36)/t16-,18-,19+,20+,21?,22-/m1/s1
InChIKeyFXZWTOHDMQICSN-JLWRWMOISA-N
XLogP4.64
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.58
LogP ≤ 54.64
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 7-[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]-6,6,7,7-tetrafluoroheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[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]-6,6,7,7-tetrafluoroheptanoic acid?
The IUPAC name of 7-[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]-6,6,7,7-tetrafluoroheptanoic acid (CID 59012600) is 7-[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]-6,6,7,7-tetrafluoroheptanoic acid.
What is the SMILES notation for 7-[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]-6,6,7,7-tetrafluoroheptanoic acid?
The canonical SMILES for 7-[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]-6,6,7,7-tetrafluoroheptanoic acid is CCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 7-[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]-6,6,7,7-tetrafluoroheptanoic acid?
The InChIKey is FXZWTOHDMQICSN-JLWRWMOISA-N. The full InChI is InChI=1S/C26H32F8O12S/c1-3-40-14-42-19-18-16(13-41-21(44-18)15-9-5-4-6-10-15)43-22(39-2)20(19)45-47(37,38)26(33,34)25(31,32)46-24(29,30)23(27,28)12-8-7-11-17(35)36/h4-6,9-10,16,18-22H,3,7-8,11-14H2,1-2H3,(H,35,36)/t16-,18-,19+,20+,21?,22-/m1/s1.
What are the key properties of 7-[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]-6,6,7,7-tetrafluoroheptanoic acid?
7-[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]-6,6,7,7-tetrafluoroheptanoic acid has a molecular weight of 720.58 g/mol, XLogP of 4.64, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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]-6,6,7,7-tetrafluoroheptanoic acid is sourced from PubChem (CID 59012600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).