12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol

C34H58F6O3Si2 — CID 90928937

About 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol

12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol (PubChem CID 90928937) has the molecular formula C34H58F6O3Si2 and a molecular weight of 685.00 g/mol. Its IUPAC name is 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol.

Molecular Properties

• Compound Name: 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol
• PubChem CID: 90928937
• Molecular Formula: C34H58F6O3Si2
• Molecular Weight: 685.00 g/mol
• Exact Mass: 684.38
• IUPAC Name: 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol
• SMILES: C=C1C(=CC=CCCCC(C)(C)CC=CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H58F6O3Si2/c1-25-26(23-27(42-44(10,11)29(2,3)4)24-28(25)43-45(12,13)30(5,6)7)19-16-14-15-17-20-31(8,9)21-18-22-32(41,33(35,36)37)34(38,39)40/h14,16,18-19,22,27-28,41H,1,15,17,20-21,23-24H2,2-13H3/t27-,28+/m1/s1
• InChIKey: DLKDMJUNADBSNS-IZLXSDGUSA-N
• XLogP: 11.60
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.00
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol?

The IUPAC name of 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol (CID 90928937) is 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol.

What is the SMILES notation for 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol?

The canonical SMILES for 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol is C=C1C(=CC=CCCCC(C)(C)CC=CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol?

The InChIKey is DLKDMJUNADBSNS-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H58F6O3Si2/c1-25-26(23-27(42-44(10,11)29(2,3)4)24-28(25)43-45(12,13)30(5,6)7)19-16-14-15-17-20-31(8,9)21-18-22-32(41,33(35,36)37)34(38,39)40/h14,16,18-19,22,27-28,41H,1,15,17,20-21,23-24H2,2-13H3/t27-,28+/m1/s1.

What are the key properties of 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol?

12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol has a molecular weight of 685.00 g/mol, XLogP of 11.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol is sourced from PubChem (CID 90928937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).