[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate

C28H42O5Si — CID 135074596

IUPAC[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
SMILESC=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C(C#CC#CCCC=C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H42O5Si/c1-8-21-30-22-17-20-25(31-24(7)29)27-28(32-27)26(33-34(9-2,10-3)11-4)19-16-14-12-13-15-18-23(5)6/h8,17-18,20,25-28H,1,9-11,13,15,21-22H2,2-7H3/b20-17-/t25-,26?,27+,28-/m1/s1
InChIKeyGMJZTJQLOJPZOP-OYVMADDYSA-N
MW486.73 g/mol
LogP5.59
Rot. Bonds15

About [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate

[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate (PubChem CID 135074596) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
PubChem CID135074596
Molecular FormulaC28H42O5Si
Molecular Weight486.73 g/mol
Exact Mass486.28
IUPAC Name[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
SMILESC=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C(C#CC#CCCC=C(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H42O5Si/c1-8-21-30-22-17-20-25(31-24(7)29)27-28(32-27)26(33-34(9-2,10-3)11-4)19-16-14-12-13-15-18-23(5)6/h8,17-18,20,25-28H,1,9-11,13,15,21-22H2,2-7H3/b20-17-/t25-,26?,27+,28-/m1/s1
InChIKeyGMJZTJQLOJPZOP-OYVMADDYSA-N
XLogP5.59
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
[(2R,3S,6S)-3-acetyloxy-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11350347
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyhexa-2,4-diynyl)oxiran-2-yl]but-2-enyl] acetate
CID 25210043
[(1S,2R,5S,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210044
[(1S,2R,5R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 25210045
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]but-2-enyl] acetate
CID 101513449
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-[7-[tert-butyl(dimethyl)silyl]oxyhepta-1,3,5-triynyl]oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 134844653
[(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135060833
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135063513
[(1S,2R,5R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135064821
[(1S,2R,5S,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 135067651
[(1R)-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]prop-2-enyl] acetate
CID 135074338

Frequently Asked Questions

What is the IUPAC name of [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The IUPAC name of [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate (CID 135074596) is [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate.
What is the SMILES notation for [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The canonical SMILES for [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate is C=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C(C#CC#CCCC=C(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The InChIKey is GMJZTJQLOJPZOP-OYVMADDYSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-8-21-30-22-17-20-25(31-24(7)29)27-28(32-27)26(33-34(9-2,10-3)11-4)19-16-14-12-13-15-18-23(5)6/h8,17-18,20,25-28H,1,9-11,13,15,21-22H2,2-7H3/b20-17-/t25-,26?,27+,28-/m1/s1.
What are the key properties of [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
[(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate has a molecular weight of 486.73 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-1-[(2S,3S)-3-(9-methyl-1-triethylsilyloxydec-8-en-2,4-diynyl)oxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate is sourced from PubChem (CID 135074596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).