(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-chromen-6-yl acetate

• ChemBase ID: 165707
• Molecular Formular: C29H46O3
• Molecular Mass: 442.67374
• Monoisotopic Mass: 442.34469533
• SMILES: c1(cc(cc2c1O[C@@](C=C2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)OC(=O)C)C
• Canonical SMILES: C[C@@H](CCC[C@]1(C)C=Cc2c(O1)c(C)cc(c2)OC(=O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C29H46O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h16,18-23H,8-15,17H2,1-7H3/t22-,23-,29-/m1/s1
• InChIKey: WHHIGFSXBHABAW-VDWGHMIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-chromen-6-yl acetate
• IUPAC Traditional name: (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-yl acetate
• Synonyms: 2,8-Dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl)]-2H-1-benzopyran-6-ol 6-Acetate; 6-Acetoxy-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-6-chromane; 3,4-Dehydro δ-Tocopherol Acetate

Database IDs

• PubChem SID: 162259840
• PubChem CID: 71315350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.268387
• LogD (pH = 7.4): 9.268387
• Log P: 9.268387
• Molar Refractivity: 135.4058 cm^3
• Polarizability: 53.16451 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate; Hexanes
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D230575

δ-Tocopherol intermediate.