13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid

C32H43F8IO12S — CID 59012611

IUPAC13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid
SMILESCCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(I)CCCCCCCCC(=O)O
InChIInChI=1S/C32H43F8IO12S/c1-3-47-19-49-25-24-22(18-48-27(51-24)20-13-9-8-10-14-20)50-28(46-2)26(25)52-54(44,45)32(39,40)31(37,38)53-30(35,36)29(33,34)17-21(41)15-11-6-4-5-7-12-16-23(42)43/h8-10,13-14,21-22,24-28H,3-7,11-12,15-19H2,1-2H3,(H,42,43)
InChIKeyXWHLKNQWKGTNCE-UHFFFAOYSA-N
MW930.64 g/mol
LogP7.40
Rot. Bonds24

About 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid

13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid (PubChem CID 59012611) has the molecular formula C32H43F8IO12S and a molecular weight of 930.64 g/mol. Its IUPAC name is 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid.

Molecular Properties

Compound Name13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid
PubChem CID59012611
Molecular FormulaC32H43F8IO12S
Molecular Weight930.64 g/mol
Exact Mass930.14
IUPAC Name13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid
SMILESCCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(I)CCCCCCCCC(=O)O
InChIInChI=1S/C32H43F8IO12S/c1-3-47-19-49-25-24-22(18-48-27(51-24)20-13-9-8-10-14-20)50-28(46-2)26(25)52-54(44,45)32(39,40)31(37,38)53-30(35,36)29(33,34)17-21(41)15-11-6-4-5-7-12-16-23(42)43/h8-10,13-14,21-22,24-28H,3-7,11-12,15-19H2,1-2H3,(H,42,43)
InChIKeyXWHLKNQWKGTNCE-UHFFFAOYSA-N
XLogP7.40
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.64
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid?
The IUPAC name of 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid (CID 59012611) is 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid.
What is the SMILES notation for 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid?
The canonical SMILES for 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid is CCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(I)CCCCCCCCC(=O)O.
What is the InChIKey of 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid?
The InChIKey is XWHLKNQWKGTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F8IO12S/c1-3-47-19-49-25-24-22(18-48-27(51-24)20-13-9-8-10-14-20)50-28(46-2)26(25)52-54(44,45)32(39,40)31(37,38)53-30(35,36)29(33,34)17-21(41)15-11-6-4-5-7-12-16-23(42)43/h8-10,13-14,21-22,24-28H,3-7,11-12,15-19H2,1-2H3,(H,42,43).
What are the key properties of 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid?
13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid has a molecular weight of 930.64 g/mol, XLogP of 7.40, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[[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]-12,12,13,13-tetrafluoro-10-iodotridecanoic acid is sourced from PubChem (CID 59012611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).