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-tetrafluoro-4-methylheptanoic acid

C27H34F8O12S — CID 59012609

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-tetrafluoro-4-methylheptanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(C)CCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H34F8O12S/c1-4-41-14-43-20-19-17(13-42-22(45-19)16-8-6-5-7-9-16)44-23(40-3)21(20)46-48(38,39)27(34,35)26(32,33)47-25(30,31)24(28,29)12-15(2)10-11-18(36)37/h5-9,15,17,19-23H,4,10-14H2,1-3H3,(H,36,37)/t15?,17-,19-,20+,21+,22?,23-/m1/s1
InChIKeyJDLRMTIVYRSJSW-CWPUIQCESA-N
MW734.61 g/mol
LogP4.89
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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic acid (PubChem CID 59012609) has the molecular formula C27H34F8O12S and a molecular weight of 734.61 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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic acid
PubChem CID59012609
Molecular FormulaC27H34F8O12S
Molecular Weight734.61 g/mol
Exact Mass734.16
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-tetrafluoro-4-methylheptanoic acid
SMILESCCOCO[C@@H]1[C@H](OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(C)CCC(=O)O)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H34F8O12S/c1-4-41-14-43-20-19-17(13-42-22(45-19)16-8-6-5-7-9-16)44-23(40-3)21(20)46-48(38,39)27(34,35)26(32,33)47-25(30,31)24(28,29)12-15(2)10-11-18(36)37/h5-9,15,17,19-23H,4,10-14H2,1-3H3,(H,36,37)/t15?,17-,19-,20+,21+,22?,23-/m1/s1
InChIKeyJDLRMTIVYRSJSW-CWPUIQCESA-N
XLogP4.89
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.61
LogP ≤ 54.89
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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic acid (CID 59012609) 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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic 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)CCC(=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-tetrafluoro-4-methylheptanoic acid?
The InChIKey is JDLRMTIVYRSJSW-CWPUIQCESA-N. The full InChI is InChI=1S/C27H34F8O12S/c1-4-41-14-43-20-19-17(13-42-22(45-19)16-8-6-5-7-9-16)44-23(40-3)21(20)46-48(38,39)27(34,35)26(32,33)47-25(30,31)24(28,29)12-15(2)10-11-18(36)37/h5-9,15,17,19-23H,4,10-14H2,1-3H3,(H,36,37)/t15?,17-,19-,20+,21+,22?,23-/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-tetrafluoro-4-methylheptanoic 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-tetrafluoro-4-methylheptanoic acid has a molecular weight of 734.61 g/mol, XLogP of 4.89, 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-tetrafluoro-4-methylheptanoic acid is sourced from PubChem (CID 59012609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).