[(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

C35H52Cl3NO6S — CID 91571882

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane

[(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 (PubChem CID 91571882) has the molecular formula C35H52Cl3NO6S and a molecular weight of 721.23 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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane.

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
• PubChem CID: 91571882
• Molecular Formula: C35H52Cl3NO6S
• Molecular Weight: 721.23 g/mol
• Exact Mass: 719.26
• 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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
• SMILES: C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@@H](C/C=C(/C)C=C)/C(C)=C/c1csc(C)n1.CC
• InChI: InChI=1S/C33H46Cl3NO6S.C2H6/c1-11-13-21(4)29(43-31(40)41-19-33(34,35)36)24(7)30(39)32(9,10)23(6)17-28(38)42-27(15-14-20(3)12-2)22(5)16-26-18-44-25(8)37-26;1-2/h11-12,14,16,18,21,23-24,27,29H,1-2,13,15,17,19H2,3-10H3;1-2H3/b20-14-,22-16+;/t21-,23-,24+,27-,29-;/m0./s1
• InChIKey: JNQOXPGPYJYPSU-CJJULMBRSA-N
• XLogP: 10.68
• TPSA: 91.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.23
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane?

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane (CID 91571882) 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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane.

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane?

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@@H](C/C=C(/C)C=C)/C(C)=C/c1csc(C)n1.CC.

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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane?

The InChIKey is JNQOXPGPYJYPSU-CJJULMBRSA-N. The full InChI is InChI=1S/C33H46Cl3NO6S.C2H6/c1-11-13-21(4)29(43-31(40)41-19-33(34,35)36)24(7)30(39)32(9,10)23(6)17-28(38)42-27(15-14-20(3)12-2)22(5)16-26-18-44-25(8)37-26;1-2/h11-12,14,16,18,21,23-24,27,29H,1-2,13,15,17,19H2,3-10H3;1-2H3/b20-14-,22-16+;/t21-,23-,24+,27-,29-;/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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane?

[(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 has a molecular weight of 721.23 g/mol, XLogP of 10.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 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)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane is sourced from PubChem (CID 91571882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).