S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate

C24H40O4SSi — CID 138975873

IUPACS-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC[C@H]([C@@](C)(O)CCC(=O)Sc2ccccc2)O1
InChIInChI=1S/C24H40O4SSi/c1-18(28-30(7,8)22(2,3)4)24(6)17-14-20(27-24)23(5,26)16-15-21(25)29-19-12-10-9-11-13-19/h9-13,18,20,26H,14-17H2,1-8H3/t18-,20-,23+,24+/m1/s1
InChIKeyCOKDTMOAEJPIPW-YKBLPDKLSA-N
MW452.73 g/mol
LogP6.18
Rot. Bonds8

About S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate

S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate (PubChem CID 138975873) has the molecular formula C24H40O4SSi and a molecular weight of 452.73 g/mol. Its IUPAC name is S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate.

Molecular Properties

Compound NameS-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
PubChem CID138975873
Molecular FormulaC24H40O4SSi
Molecular Weight452.73 g/mol
Exact Mass452.24
IUPAC NameS-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC[C@H]([C@@](C)(O)CCC(=O)Sc2ccccc2)O1
InChIInChI=1S/C24H40O4SSi/c1-18(28-30(7,8)22(2,3)4)24(6)17-14-20(27-24)23(5,26)16-15-21(25)29-19-12-10-9-11-13-19/h9-13,18,20,26H,14-17H2,1-8H3/t18-,20-,23+,24+/m1/s1
InChIKeyCOKDTMOAEJPIPW-YKBLPDKLSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10809690
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
2-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]acetaldehyde
CID 173898333
(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10054992
(5S)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10327171
(5S)-3-[(15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10349548
(5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10462177
(5S)-3-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]-10-hydroxydecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10533914
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10865318
(5S)-3-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10940330
(3S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10959820

Frequently Asked Questions

What is the IUPAC name of S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate?
The IUPAC name of S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate (CID 138975873) is S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate.
What is the SMILES notation for S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate?
The canonical SMILES for S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC[C@H]([C@@](C)(O)CCC(=O)Sc2ccccc2)O1.
What is the InChIKey of S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate?
The InChIKey is COKDTMOAEJPIPW-YKBLPDKLSA-N. The full InChI is InChI=1S/C24H40O4SSi/c1-18(28-30(7,8)22(2,3)4)24(6)17-14-20(27-24)23(5,26)16-15-21(25)29-19-12-10-9-11-13-19/h9-13,18,20,26H,14-17H2,1-8H3/t18-,20-,23+,24+/m1/s1.
What are the key properties of S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate?
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate has a molecular weight of 452.73 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate is sourced from PubChem (CID 138975873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).