(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C27H44O3SSi — CID 10624439

IUPAC(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC=CCCCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3SSi/c1-8-9-10-11-12-14-17-23(30-32(6,7)26(3,4)5)21-27(20-22(2)29-25(27)28)31-24-18-15-13-16-19-24/h8,13,15-16,18-19,22-23H,1,9-12,14,17,20-21H2,2-7H3/t22-,23+,27?/m0/s1
InChIKeyNKBJQFMOWJHZNC-FOCHENRBSA-N
MW476.80 g/mol
LogP8.16
Rot. Bonds13

About (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10624439) has the molecular formula C27H44O3SSi and a molecular weight of 476.80 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10624439
Molecular FormulaC27H44O3SSi
Molecular Weight476.80 g/mol
Exact Mass476.28
IUPAC Name(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC=CCCCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3SSi/c1-8-9-10-11-12-14-17-23(30-32(6,7)26(3,4)5)21-27(20-22(2)29-25(27)28)31-24-18-15-13-16-19-24/h8,13,15-16,18-19,22-23H,1,9-12,14,17,20-21H2,2-7H3/t22-,23+,27?/m0/s1
InChIKeyNKBJQFMOWJHZNC-FOCHENRBSA-N
XLogP8.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 58.16
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(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
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 132534599
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10624439) is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C=CCCCCCC[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]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is NKBJQFMOWJHZNC-FOCHENRBSA-N. The full InChI is InChI=1S/C27H44O3SSi/c1-8-9-10-11-12-14-17-23(30-32(6,7)26(3,4)5)21-27(20-22(2)29-25(27)28)31-24-18-15-13-16-19-24/h8,13,15-16,18-19,22-23H,1,9-12,14,17,20-21H2,2-7H3/t22-,23+,27?/m0/s1.
What are the key properties of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 476.80 g/mol, XLogP of 8.16, 13 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]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10624439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).