[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate

C39H60Cl3NO7SSi — CID 90309878

IUPAC[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
SMILESC=C/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C39H60Cl3NO7SSi/c1-14-25(6)19-20-32(27(8)21-31-23-51-30(11)43-31)48-34(44)22-33(50-52(16-3,17-4)18-5)38(12,13)36(45)29(10)35(28(9)26(7)15-2)49-37(46)47-24-39(40,41)42/h14-15,19,21,23,26,28-29,32-33,35H,1-2,16-18,20,22,24H2,3-13H3/b25-19-,27-21+/t26-,28-,29+,32-,33-,35-/m0/s1
InChIKeyAHMZVRZJBMRJPE-ARPIYSKUSA-N
MW821.42 g/mol
LogP11.65
Rot. Bonds22

About [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate (PubChem CID 90309878) has the molecular formula C39H60Cl3NO7SSi and a molecular weight of 821.42 g/mol. Its IUPAC name is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate.

Molecular Properties

Compound Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
PubChem CID90309878
Molecular FormulaC39H60Cl3NO7SSi
Molecular Weight821.42 g/mol
Exact Mass819.29
IUPAC Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
SMILESC=C/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C39H60Cl3NO7SSi/c1-14-25(6)19-20-32(27(8)21-31-23-51-30(11)43-31)48-34(44)22-33(50-52(16-3,17-4)18-5)38(12,13)36(45)29(10)35(28(9)26(7)15-2)49-37(46)47-24-39(40,41)42/h14-15,19,21,23,26,28-29,32-33,35H,1-2,16-18,20,22,24H2,3-13H3/b25-19-,27-21+/t26-,28-,29+,32-,33-,35-/m0/s1
InChIKeyAHMZVRZJBMRJPE-ARPIYSKUSA-N
XLogP11.65
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.42
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate (CID 90309878) is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate.
What is the SMILES notation for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The canonical SMILES for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate is C=C/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The InChIKey is AHMZVRZJBMRJPE-ARPIYSKUSA-N. The full InChI is InChI=1S/C39H60Cl3NO7SSi/c1-14-25(6)19-20-32(27(8)21-31-23-51-30(11)43-31)48-34(44)22-33(50-52(16-3,17-4)18-5)38(12,13)36(45)29(10)35(28(9)26(7)15-2)49-37(46)47-24-39(40,41)42/h14-15,19,21,23,26,28-29,32-33,35H,1-2,16-18,20,22,24H2,3-13H3/b25-19-,27-21+/t26-,28-,29+,32-,33-,35-/m0/s1.
What are the key properties of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate has a molecular weight of 821.42 g/mol, XLogP of 11.65, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 90309878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).