(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one

C25H33F3O2SSi — CID 10323000

IUPAC(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@@H](CC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C25H33F3O2SSi/c1-24(2,3)32(4,5)30-21(17-16-19-12-8-6-9-13-19)22(18-23(29)25(26,27)28)31-20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1
InChIKeyMNFKDQNITXAXOG-FGZHOGPDSA-N
MW482.68 g/mol
LogP7.69
Rot. Bonds10

About (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one

(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one (PubChem CID 10323000) has the molecular formula C25H33F3O2SSi and a molecular weight of 482.68 g/mol. Its IUPAC name is (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one
PubChem CID10323000
Molecular FormulaC25H33F3O2SSi
Molecular Weight482.68 g/mol
Exact Mass482.19
IUPAC Name(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@@H](CC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C25H33F3O2SSi/c1-24(2,3)32(4,5)30-21(17-16-19-12-8-6-9-13-19)22(18-23(29)25(26,27)28)31-20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1
InChIKeyMNFKDQNITXAXOG-FGZHOGPDSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
(Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylhept-2-en-2-ol
CID 9982738
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
Methane;4-methoxy-6-phenylhexan-2-one;4-methoxy-6-phenylsulfanylhexan-2-one
CID 158269060
1-Phenyl-4-phenylsulfanyl-5-trimethylsilyloxypentan-1-one
CID 10089813
6-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
CID 10254334
methyl (3R)-3-phenyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate
CID 10904068
S-ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanethioate
CID 10991797
methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate
CID 11210555

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one?
The IUPAC name of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one (CID 10323000) is (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one.
What is the SMILES notation for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one?
The canonical SMILES for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one is CC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@@H](CC(=O)C(F)(F)F)Sc1ccccc1.
What is the InChIKey of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one?
The InChIKey is MNFKDQNITXAXOG-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H33F3O2SSi/c1-24(2,3)32(4,5)30-21(17-16-19-12-8-6-9-13-19)22(18-23(29)25(26,27)28)31-20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one?
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one has a molecular weight of 482.68 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one is sourced from PubChem (CID 10323000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).