2,5,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase ID: 126133
• Molecular Formular: C28H42O2
• Molecular Mass: 410.63188
• Monoisotopic Mass: 410.31848058
• SMILES: Cc1cc(c(c2c1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
• Canonical SMILES: C/C(=C\CCC1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
• InChIKey: FGYKUFVNYVMTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: 2,5,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: Beta-Tocotrienol

Database IDs

• CAS Number: 490-23-3
• PubChem SID: 162220474
• PubChem CID: 5282348; 9844470
• Wikipedia Title: Beta-Tocotrienol

CALCULATED PROPERTIES

• Acid pKa: 10.472645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.777553
• LogD (pH = 7.4): 8.777192
• Log P: 8.777557
• Molar Refractivity: 132.8829 cm^3
• Polarizability: 50.513027 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• NFPA704:
  

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