1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

C40H51F3O5S — CID 162700741

IUPAC1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H51F3O5S/c1-6-29(2)22-32(31-16-10-7-11-17-31)24-39(33-18-12-8-13-19-33,34-20-14-9-15-21-34)27-38(4,23-30(3)36(45)47-5)37(46)48-25-35(44)26-49-28-40(41,42)43/h7-21,29-30,32,35,44H,6,22-28H2,1-5H3
InChIKeyCXNSKSOOEBSZBF-UHFFFAOYSA-N
MW700.90 g/mol
LogP9.38
Rot. Bonds19

About 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (PubChem CID 162700741) has the molecular formula C40H51F3O5S and a molecular weight of 700.90 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
PubChem CID162700741
Molecular FormulaC40H51F3O5S
Molecular Weight700.90 g/mol
Exact Mass700.34
IUPAC Name1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H51F3O5S/c1-6-29(2)22-32(31-16-10-7-11-17-31)24-39(33-18-12-8-13-19-33,34-20-14-9-15-21-34)27-38(4,23-30(3)36(45)47-5)37(46)48-25-35(44)26-49-28-40(41,42)43/h7-21,29-30,32,35,44H,6,22-28H2,1-5H3
InChIKeyCXNSKSOOEBSZBF-UHFFFAOYSA-N
XLogP9.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (CID 162700741) is 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The InChIKey is CXNSKSOOEBSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3O5S/c1-6-29(2)22-32(31-16-10-7-11-17-31)24-39(33-18-12-8-13-19-33,34-20-14-9-15-21-34)27-38(4,23-30(3)36(45)47-5)37(46)48-25-35(44)26-49-28-40(41,42)43/h7-21,29-30,32,35,44H,6,22-28H2,1-5H3.
What are the key properties of 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate has a molecular weight of 700.90 g/mol, XLogP of 9.38, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is sourced from PubChem (CID 162700741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).