(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C21H34O3SSi — CID 134848255

IUPAC(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-8-17(24-26(6,7)20(3,4)5)15-21(14-16(2)23-19(21)22)25-18-12-10-9-11-13-18/h9-13,16-17H,8,14-15H2,1-7H3/t16-,17+,21?/m0/s1
InChIKeyFBONSFMRXGQEMU-NXRUOVBSSA-N
MW394.65 g/mol
LogP6.04
Rot. Bonds7

About (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 134848255) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID134848255
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3SSi/c1-8-17(24-26(6,7)20(3,4)5)15-21(14-16(2)23-19(21)22)25-18-12-10-9-11-13-18/h9-13,16-17H,8,14-15H2,1-7H3/t16-,17+,21?/m0/s1
InChIKeyFBONSFMRXGQEMU-NXRUOVBSSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
CID 10648656
(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10809690
(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11966383
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(3S,5S)-3-[[(2R,5R)-5-[(E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxooct-3-enyl]oxolan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 138977971
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 14928531
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
CID 12050780

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 134848255) is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is FBONSFMRXGQEMU-NXRUOVBSSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-8-17(24-26(6,7)20(3,4)5)15-21(14-16(2)23-19(21)22)25-18-12-10-9-11-13-18/h9-13,16-17H,8,14-15H2,1-7H3/t16-,17+,21?/m0/s1.
What are the key properties of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 394.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 134848255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).