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

• ChemBase ID: 305821
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: c1c(cc2c(c1C)OC(C=C2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)O
• Canonical SMILES: C[C@@H](CCCC1(C)C=Cc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h15,17-22,28H,7-14,16H2,1-6H3/t21-,22-,27?/m1/s1
• InChIKey: FEGYJQTVMVOWKC-XBRHSWDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-chromen-6-ol
• IUPAC Traditional name: 2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
• Synonyms: Dehydro-δ-tocopherol

Database IDs

• CAS Number: 802909-72-4

CALCULATED PROPERTIES

• Acid pKa: 9.971738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.357546
• LogD (pH = 7.4): 9.356404
• Log P: 9.35756
• Molar Refractivity: 126.2543 cm^3
• Polarizability: 49.370163 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil