19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid

C39H58F8O12S — CID 59012623

IUPAC19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(C)CCCCCCCCCCCCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C39H58F8O12S/c1-4-53-26-55-32-31-29(25-54-34(57-31)28-21-17-15-18-22-28)56-35(52-3)33(32)58-60(50,51)39(46,47)38(44,45)59-37(42,43)36(40,41)24-27(2)20-16-13-11-9-7-5-6-8-10-12-14-19-23-30(48)49/h15,17-18,21-22,27,29,31-35H,4-14,16,19-20,23-26H2,1-3H3,(H,48,49)/t27?,29-,31-,32+,33+,34?,35-/m1/s1
InChIKeyGIHSFMXFNJNQRT-BRJKQLMISA-N
MW902.93 g/mol
LogP9.57
Rot. Bonds30

About 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid

19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid (PubChem CID 59012623) has the molecular formula C39H58F8O12S and a molecular weight of 902.93 g/mol. Its IUPAC name is 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid.

Molecular Properties

Compound Name19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid
PubChem CID59012623
Molecular FormulaC39H58F8O12S
Molecular Weight902.93 g/mol
Exact Mass902.35
IUPAC Name19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(C)CCCCCCCCCCCCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C39H58F8O12S/c1-4-53-26-55-32-31-29(25-54-34(57-31)28-21-17-15-18-22-28)56-35(52-3)33(32)58-60(50,51)39(46,47)38(44,45)59-37(42,43)36(40,41)24-27(2)20-16-13-11-9-7-5-6-8-10-12-14-19-23-30(48)49/h15,17-18,21-22,27,29,31-35H,4-14,16,19-20,23-26H2,1-3H3,(H,48,49)/t27?,29-,31-,32+,33+,34?,35-/m1/s1
InChIKeyGIHSFMXFNJNQRT-BRJKQLMISA-N
XLogP9.57
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 59.57
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 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid?
The IUPAC name of 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid (CID 59012623) is 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid.
What is the SMILES notation for 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid?
The canonical SMILES for 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid is CCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(C)CCCCCCCCCCCCCCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid?
The InChIKey is GIHSFMXFNJNQRT-BRJKQLMISA-N. The full InChI is InChI=1S/C39H58F8O12S/c1-4-53-26-55-32-31-29(25-54-34(57-31)28-21-17-15-18-22-28)56-35(52-3)33(32)58-60(50,51)39(46,47)38(44,45)59-37(42,43)36(40,41)24-27(2)20-16-13-11-9-7-5-6-8-10-12-14-19-23-30(48)49/h15,17-18,21-22,27,29,31-35H,4-14,16,19-20,23-26H2,1-3H3,(H,48,49)/t27?,29-,31-,32+,33+,34?,35-/m1/s1.
What are the key properties of 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid?
19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid has a molecular weight of 902.93 g/mol, XLogP of 9.57, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[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]-18,18,19,19-tetrafluoro-16-methylnonadecanoic acid is sourced from PubChem (CID 59012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).