(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

C23H36O3SSi — CID 10788288

IUPAC(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESC=CCC1(Sc2ccccc2)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C23H36O3SSi/c1-8-14-23(27-21-12-10-9-11-13-21)15-20(26-22(23)24)16-25-28(17(2)3,18(4)5)19(6)7/h8-13,17-20H,1,14-16H2,2-7H3/t20-,23?/m0/s1
InChIKeyMGRWQLGPICAAPM-AJZOCDQUSA-N
MW420.69 g/mol
LogP6.60
Rot. Bonds10

About (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (PubChem CID 10788288) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
PubChem CID10788288
Molecular FormulaC23H36O3SSi
Molecular Weight420.69 g/mol
Exact Mass420.22
IUPAC Name(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESC=CCC1(Sc2ccccc2)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C23H36O3SSi/c1-8-14-23(27-21-12-10-9-11-13-21)15-20(26-22(23)24)16-25-28(17(2)3,18(4)5)19(6)7/h8-13,17-20H,1,14-16H2,2-7H3/t20-,23?/m0/s1
InChIKeyMGRWQLGPICAAPM-AJZOCDQUSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
CID 15928054
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10481389
3-Methyl-3-(4-trimethylsilylphenyl)sulfanyloxolan-2-one
CID 12190031
2-Trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
CID 14798617
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10246539
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
[(2S,4S)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636472
[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636473
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10647672

Frequently Asked Questions

What is the IUPAC name of (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The IUPAC name of (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (CID 10788288) is (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.
What is the SMILES notation for (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The canonical SMILES for (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is C=CCC1(Sc2ccccc2)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC1=O.
What is the InChIKey of (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The InChIKey is MGRWQLGPICAAPM-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-8-14-23(27-21-12-10-9-11-13-21)15-20(26-22(23)24)16-25-28(17(2)3,18(4)5)19(6)7/h8-13,17-20H,1,14-16H2,2-7H3/t20-,23?/m0/s1.
What are the key properties of (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one has a molecular weight of 420.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is sourced from PubChem (CID 10788288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).