cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione

C18H29F3O4S — CID 56659789

IUPACcis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione
SMILESC[C@@H]1CCCCCCCCC[C@H](O)C(=O)CC(SCC(F)(F)F)C(=O)O1
InChIInChI=1S/C18H29F3O4S/c1-13-9-7-5-3-2-4-6-8-10-14(22)15(23)11-16(17(24)25-13)26-12-18(19,20)21/h13-14,16,22H,2-12H2,1H3/t13-,14+,16?/m1/s1
InChIKeyKWOCEXGEXNPJHY-CNYCQXTOSA-N
MW398.49 g/mol
LogP4.43
Rot. Bonds2

About cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione

cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione (PubChem CID 56659789) has the molecular formula C18H29F3O4S and a molecular weight of 398.49 g/mol. Its IUPAC name is cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione.

Molecular Properties

Compound Namecis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione
PubChem CID56659789
Molecular FormulaC18H29F3O4S
Molecular Weight398.49 g/mol
Exact Mass398.17
IUPAC Namecis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione
SMILESC[C@@H]1CCCCCCCCC[C@H](O)C(=O)CC(SCC(F)(F)F)C(=O)O1
InChIInChI=1S/C18H29F3O4S/c1-13-9-7-5-3-2-4-6-8-10-14(22)15(23)11-16(17(24)25-13)26-12-18(19,20)21/h13-14,16,22H,2-12H2,1H3/t13-,14+,16?/m1/s1
InChIKeyKWOCEXGEXNPJHY-CNYCQXTOSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione?
The IUPAC name of cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione (CID 56659789) is cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione.
What is the SMILES notation for cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione?
The canonical SMILES for cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione is C[C@@H]1CCCCCCCCC[C@H](O)C(=O)CC(SCC(F)(F)F)C(=O)O1.
What is the InChIKey of cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione?
The InChIKey is KWOCEXGEXNPJHY-CNYCQXTOSA-N. The full InChI is InChI=1S/C18H29F3O4S/c1-13-9-7-5-3-2-4-6-8-10-14(22)15(23)11-16(17(24)25-13)26-12-18(19,20)21/h13-14,16,22H,2-12H2,1H3/t13-,14+,16?/m1/s1.
What are the key properties of cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione?
cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione has a molecular weight of 398.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione is sourced from PubChem (CID 56659789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).