tert-butyl({[(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-yl]oxy})dimethylsilane

• ChemBase ID: 163340
• Molecular Formular: C26H42OSi
• Molecular Mass: 398.69658
• Monoisotopic Mass: 398.3004925
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C#C/C(=C/CO[Si](C(C)(C)C)(C)C)/C)/C)C
• Canonical SMILES: C/C(=C\C#C/C(=C/CO[Si](C(C)(C)C)(C)C)/C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H42OSi/c1-21(16-17-24-23(3)15-12-19-26(24,7)8)13-11-14-22(2)18-20-27-28(9,10)25(4,5)6/h13,16-18H,12,15,19-20H2,1-10H3/b17-16+,21-13+,22-18+
• InChIKey: FWMKSMNLDOXYCJ-PMCBPKONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-yl]oxy})dimethylsilane
• IUPAC Traditional name: tert-butyl({[(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-yl]oxy})dimethylsilane
• Synonyms: O-tert-Butyldimethylsilyl-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,8-nonatrien-4-yn-1-ol; O-tert-Butyldimethylsilyl-11,12-didehydroretinol; O-tert-Butyldimethylsilyl 11,12-Didehydro Retinol

Database IDs

• CAS Number: 210700-51-9
• PubChem SID: 162257475
• PubChem CID: 71314401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9557
• LogD (pH = 7.4): 6.9557
• Log P: 6.9557
• Molar Refractivity: 126.0163 cm^3
• Polarizability: 49.533436 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Hexanes
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - B691270

11-cis Retinal intermediate.