(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C21H34O3SSi — CID 10894532

IUPAC(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CCCCO[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C21H34O3SSi/c1-17-16-21(19(22)24-17,25-18-12-8-7-9-13-18)14-10-11-15-23-26(5,6)20(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/t17-,21?/m0/s1
InChIKeyHXQSMJCZZSOGBN-PBVYKCSPSA-N
MW394.65 g/mol
LogP6.05
Rot. Bonds8

About (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10894532) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10894532
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Name(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CCCCO[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C21H34O3SSi/c1-17-16-21(19(22)24-17,25-18-12-8-7-9-13-18)14-10-11-15-23-26(5,6)20(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/t17-,21?/m0/s1
InChIKeyHXQSMJCZZSOGBN-PBVYKCSPSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.05
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'}

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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
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10809690
(3S,4R,5S)-3-butyl-4-[dimethyl(phenyl)silyl]-5-methyloxolan-2-one
CID 10880810
methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate
CID 11123594
(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
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(4R,5S)-3-butyl-4-[dimethyl(phenyl)silyl]-5-methyloxolan-2-one
CID 139265287
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804
Dipropan-2-yl 4-methyl-4-phenylsulfanylheptanedioate
CID 90393250

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10894532) is (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(CCCCO[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is HXQSMJCZZSOGBN-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-17-16-21(19(22)24-17,25-18-12-8-7-9-13-18)14-10-11-15-23-26(5,6)20(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/t17-,21?/m0/s1.
What are the key properties of (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 394.65 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10894532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).