[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate

C39H59Cl3F3NO7SSi — CID 89109852

IUPAC[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
SMILESC=CC/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)CC=C)C(C)Cc1csc(C)n1)C(F)(F)F
InChIInChI=1S/C39H59Cl3F3NO7SSi/c1-12-17-25(6)34(52-36(49)50-24-38(40,41)42)27(8)35(48)37(10,11)32(53-55(14-3,15-4)16-5)22-33(47)51-31(20-19-29(18-13-2)39(43,44)45)26(7)21-30-23-54-28(9)46-30/h12-13,19,23,25-27,31-32,34H,1-2,14-18,20-22,24H2,3-11H3/b29-19+/t25-,26?,27+,31-,32-,34-/m0/s1
InChIKeyRCXCODAVYVFEDE-VRCVGUMLSA-N
MW877.41 g/mol
LogP12.11
Rot. Bonds24

About [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate

[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate (PubChem CID 89109852) has the molecular formula C39H59Cl3F3NO7SSi and a molecular weight of 877.41 g/mol. Its IUPAC name is [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate.

Molecular Properties

Compound Name[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
PubChem CID89109852
Molecular FormulaC39H59Cl3F3NO7SSi
Molecular Weight877.41 g/mol
Exact Mass875.28
IUPAC Name[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
SMILESC=CC/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)CC=C)C(C)Cc1csc(C)n1)C(F)(F)F
InChIInChI=1S/C39H59Cl3F3NO7SSi/c1-12-17-25(6)34(52-36(49)50-24-38(40,41)42)27(8)35(48)37(10,11)32(53-55(14-3,15-4)16-5)22-33(47)51-31(20-19-29(18-13-2)39(43,44)45)26(7)21-30-23-54-28(9)46-30/h12-13,19,23,25-27,31-32,34H,1-2,14-18,20-22,24H2,3-11H3/b29-19+/t25-,26?,27+,31-,32-,34-/m0/s1
InChIKeyRCXCODAVYVFEDE-VRCVGUMLSA-N
XLogP12.11
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.41
LogP ≤ 512.11
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'}

Analyze [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate with MolForge

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Related Compounds

[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
CID 89109812
[(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
[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 20817531
[(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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
(3S,6R,7S,8S,15S)-4,4,6,8,12,16-hexamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-17-[2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazol-4-yl]-3,15-bis(triethylsilyloxy)heptadeca-10,12,16-trienoic acid
CID 173179199
tert-butyl (6R,8S,10E,12Z,15S,16E)-15-azido-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoate
CID 59926294
(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
CID 91052356
[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 102255141
[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-1-en-5-yn-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-3,7,10-tris(triethylsilyloxy)decanoate
CID 56964042
[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate
CID 59627889
tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate
CID 91352120

Frequently Asked Questions

What is the IUPAC name of [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The IUPAC name of [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate (CID 89109852) is [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate.
What is the SMILES notation for [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The canonical SMILES for [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate is C=CC/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)CC=C)C(C)Cc1csc(C)n1)C(F)(F)F.
What is the InChIKey of [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
The InChIKey is RCXCODAVYVFEDE-VRCVGUMLSA-N. The full InChI is InChI=1S/C39H59Cl3F3NO7SSi/c1-12-17-25(6)34(52-36(49)50-24-38(40,41)42)27(8)35(48)37(10,11)32(53-55(14-3,15-4)16-5)22-33(47)51-31(20-19-29(18-13-2)39(43,44)45)26(7)21-30-23-54-28(9)46-30/h12-13,19,23,25-27,31-32,34H,1-2,14-18,20-22,24H2,3-11H3/b29-19+/t25-,26?,27+,31-,32-,34-/m0/s1.
What are the key properties of [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate?
[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate has a molecular weight of 877.41 g/mol, XLogP of 12.11, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 89109852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).