1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane

C34H61F13O9S — CID 161129690

IUPAC1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane
SMILESC.C.C.C.C.C.CCC(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H37F13O9S.6CH4/c1-7-15(10-21(2,3)20(46)50-12-16(42)11-49-17(43)13-51-14-22(4,5)19(45)47-6)18(44)48-9-8-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41;;;;;;/h15-16,42H,7-14H2,1-6H3;6*1H4
InChIKeyUMAFCHUIGHSGQN-UHFFFAOYSA-N
MW892.89 g/mol
LogP10.30
Rot. Bonds21

About 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane

1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane (PubChem CID 161129690) has the molecular formula C34H61F13O9S and a molecular weight of 892.89 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane
PubChem CID161129690
Molecular FormulaC34H61F13O9S
Molecular Weight892.89 g/mol
Exact Mass892.38
IUPAC Name1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane
SMILESC.C.C.C.C.C.CCC(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H37F13O9S.6CH4/c1-7-15(10-21(2,3)20(46)50-12-16(42)11-49-17(43)13-51-14-22(4,5)19(45)47-6)18(44)48-9-8-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41;;;;;;/h15-16,42H,7-14H2,1-6H3;6*1H4
InChIKeyUMAFCHUIGHSGQN-UHFFFAOYSA-N
XLogP10.30
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.89
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane with MolForge

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Related Compounds

1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 18721158
1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 22085374
1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 57857918
1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 57857919
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57857921
1-O-(3,3,4,4,5,5,5-heptafluoropentyl) 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58445548
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 58445549
1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59853278
1-O-[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 89397505
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 89397506
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine
CID 90706361
[4,4,5,5,6,6,7,7,8,8-Decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine
CID 90715642

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane?
The IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane (CID 161129690) is 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane.
What is the SMILES notation for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane?
The canonical SMILES for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane is C.C.C.C.C.C.CCC(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane?
The InChIKey is UMAFCHUIGHSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F13O9S.6CH4/c1-7-15(10-21(2,3)20(46)50-12-16(42)11-49-17(43)13-51-14-22(4,5)19(45)47-6)18(44)48-9-8-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41;;;;;;/h15-16,42H,7-14H2,1-6H3;6*1H4.
What are the key properties of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane?
1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane has a molecular weight of 892.89 g/mol, XLogP of 10.30, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane is sourced from PubChem (CID 161129690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).