(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C56H102O6SSi2 — CID 71573714

IUPAC(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](CCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H102O6SSi2/c1-15-16-17-18-19-20-21-22-23-24-25-35-42-50-51(60-55(9,10)59-50)43-36-27-26-30-37-47(61-64(11,12)53(3,4)5)38-31-28-32-39-48(62-65(13,14)54(6,7)8)45-56(44-46(2)58-52(56)57)63-49-40-33-29-34-41-49/h26-27,29,33-34,40-41,46-48,50-51H,15-25,28,30-32,35-39,42-45H2,1-14H3/b27-26-/t46-,47-,48+,50+,51+,56?/m0/s1
InChIKeyNYJJWUIYQBLCLB-AKCQJZCKSA-N
MW959.66 g/mol
LogP17.70
Rot. Bonds33

About (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 71573714) has the molecular formula C56H102O6SSi2 and a molecular weight of 959.66 g/mol. Its IUPAC name is (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID71573714
Molecular FormulaC56H102O6SSi2
Molecular Weight959.66 g/mol
Exact Mass958.69
IUPAC Name(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](CCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H102O6SSi2/c1-15-16-17-18-19-20-21-22-23-24-25-35-42-50-51(60-55(9,10)59-50)43-36-27-26-30-37-47(61-64(11,12)53(3,4)5)38-31-28-32-39-48(62-65(13,14)54(6,7)8)45-56(44-46(2)58-52(56)57)63-49-40-33-29-34-41-49/h26-27,29,33-34,40-41,46-48,50-51H,15-25,28,30-32,35-39,42-45H2,1-14H3/b27-26-/t46-,47-,48+,50+,51+,56?/m0/s1
InChIKeyNYJJWUIYQBLCLB-AKCQJZCKSA-N
XLogP17.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.66
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

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Related Compounds

(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
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 134845501
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(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
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10054992
(5S)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10327171
(5S)-3-[(15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10349548
(5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10462177

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 71573714) is (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](CCCCC[C@H](CC1(Sc2ccccc2)C[C@H](C)OC1=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is NYJJWUIYQBLCLB-AKCQJZCKSA-N. The full InChI is InChI=1S/C56H102O6SSi2/c1-15-16-17-18-19-20-21-22-23-24-25-35-42-50-51(60-55(9,10)59-50)43-36-27-26-30-37-47(61-64(11,12)53(3,4)5)38-31-28-32-39-48(62-65(13,14)54(6,7)8)45-56(44-46(2)58-52(56)57)63-49-40-33-29-34-41-49/h26-27,29,33-34,40-41,46-48,50-51H,15-25,28,30-32,35-39,42-45H2,1-14H3/b27-26-/t46-,47-,48+,50+,51+,56?/m0/s1.
What are the key properties of (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 959.66 g/mol, XLogP of 17.70, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 71573714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).