(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C26H40O3SSi — CID 10647672

IUPAC(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC#CCCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O3SSi/c1-8-9-10-11-13-16-22(29-31(6,7)25(3,4)5)20-26(19-21(2)28-24(26)27)30-23-17-14-12-15-18-23/h1,12,14-15,17-18,21-22H,9-11,13,16,19-20H2,2-7H3/t21-,22+,26?/m0/s1
InChIKeyXMBGFBXLVBMZGI-SMWUWQHRSA-N
MW460.76 g/mol
LogP7.22
Rot. Bonds11

About (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10647672) has the molecular formula C26H40O3SSi and a molecular weight of 460.76 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10647672
Molecular FormulaC26H40O3SSi
Molecular Weight460.76 g/mol
Exact Mass460.25
IUPAC Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC#CCCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O3SSi/c1-8-9-10-11-13-16-22(29-31(6,7)25(3,4)5)20-26(19-21(2)28-24(26)27)30-23-17-14-12-15-18-23/h1,12,14-15,17-18,21-22H,9-11,13,16,19-20H2,2-7H3/t21-,22+,26?/m0/s1
InChIKeyXMBGFBXLVBMZGI-SMWUWQHRSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 57.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11966383
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
(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
methyl 2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572612
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolan-3-yl]acetate
CID 10671752
(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 10788288
(5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10865229
(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10894532
(5S)-3-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10940330
(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one
CID 10949598

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10647672) is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C#CCCCCC[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]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is XMBGFBXLVBMZGI-SMWUWQHRSA-N. The full InChI is InChI=1S/C26H40O3SSi/c1-8-9-10-11-13-16-22(29-31(6,7)25(3,4)5)20-26(19-21(2)28-24(26)27)30-23-17-14-12-15-18-23/h1,12,14-15,17-18,21-22H,9-11,13,16,19-20H2,2-7H3/t21-,22+,26?/m0/s1.
What are the key properties of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 460.76 g/mol, XLogP of 7.22, 11 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]oxynon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10647672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).