(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one

C22H36O3SSi — CID 10949598

IUPAC(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCCSc1ccccc1)CC[C@@H]1CCC(=O)O1
InChIInChI=1S/C22H36O3SSi/c1-22(2,3)27(4,5)25-19(14-13-18-15-16-21(23)24-18)10-9-17-26-20-11-7-6-8-12-20/h6-8,11-12,18-19H,9-10,13-17H2,1-5H3/t18-,19+/m1/s1
InChIKeyDONWNSGPIRQINK-MOPGFXCFSA-N
MW408.68 g/mol
LogP6.44
Rot. Bonds10

About (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one

(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one (PubChem CID 10949598) has the molecular formula C22H36O3SSi and a molecular weight of 408.68 g/mol. Its IUPAC name is (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one
PubChem CID10949598
Molecular FormulaC22H36O3SSi
Molecular Weight408.68 g/mol
Exact Mass408.22
IUPAC Name(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCCSc1ccccc1)CC[C@@H]1CCC(=O)O1
InChIInChI=1S/C22H36O3SSi/c1-22(2,3)27(4,5)25-19(14-13-18-15-16-21(23)24-18)10-9-17-26-20-11-7-6-8-12-20/h6-8,11-12,18-19H,9-10,13-17H2,1-5H3/t18-,19+/m1/s1
InChIKeyDONWNSGPIRQINK-MOPGFXCFSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
(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
Ethyl 11-phenylsulfanylundecanoate
CID 15652188
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one
CID 135039895
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-phenylsulfanylpentanoate
CID 101549516
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
CID 11064848
Diethyl 2-phenylsulfanyloctanedioate
CID 13055674

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one (CID 10949598) is (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one is CC(C)(C)[Si](C)(C)O[C@@H](CCCSc1ccccc1)CC[C@@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one?
The InChIKey is DONWNSGPIRQINK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H36O3SSi/c1-22(2,3)27(4,5)25-19(14-13-18-15-16-21(23)24-18)10-9-17-26-20-11-7-6-8-12-20/h6-8,11-12,18-19H,9-10,13-17H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one?
(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one has a molecular weight of 408.68 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one is sourced from PubChem (CID 10949598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).