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

C27H48O4SSi2 — CID 10994981

IUPAC(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C27H48O4SSi2/c1-21-19-27(24(28)30-21,32-23-15-13-12-14-16-23)18-17-22(31-34(10,11)26(5,6)7)20-29-33(8,9)25(2,3)4/h12-16,21-22H,17-20H2,1-11H3/t21-,22-,27?/m0/s1
InChIKeyNVBIBEYLWXMQKL-BTOHDXCHSA-N
MW524.92 g/mol
LogP8.05
Rot. Bonds10

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

(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10994981) has the molecular formula C27H48O4SSi2 and a molecular weight of 524.92 g/mol. Its IUPAC name is (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10994981
Molecular FormulaC27H48O4SSi2
Molecular Weight524.92 g/mol
Exact Mass524.28
IUPAC Name(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(CC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C27H48O4SSi2/c1-21-19-27(24(28)30-21,32-23-15-13-12-14-16-23)18-17-22(31-34(10,11)26(5,6)7)20-29-33(8,9)25(2,3)4/h12-16,21-22H,17-20H2,1-11H3/t21-,22-,27?/m0/s1
InChIKeyNVBIBEYLWXMQKL-BTOHDXCHSA-N
XLogP8.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
CID 138975873
(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-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate
CID 70404053
2-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]acetaldehyde
CID 173898333
(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
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
(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-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10994981) is (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(CC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is NVBIBEYLWXMQKL-BTOHDXCHSA-N. The full InChI is InChI=1S/C27H48O4SSi2/c1-21-19-27(24(28)30-21,32-23-15-13-12-14-16-23)18-17-22(31-34(10,11)26(5,6)7)20-29-33(8,9)25(2,3)4/h12-16,21-22H,17-20H2,1-11H3/t21-,22-,27?/m0/s1.
What are the key properties of (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 524.92 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10994981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).