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

• ChemBase ID: 157388
• Molecular Formular: C28H42O2
• Molecular Mass: 410.63188
• Monoisotopic Mass: 410.31848058
• SMILES: Cc1c(c2c(cc1O)CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
• Canonical SMILES: C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/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)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/t28-/m1/s1
• InChIKey: OTXNTMVVOOBZCV-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: (R)-γ-Tocotrienol; [R-(E,E)]-3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol; γ-Tocotrienol; (R)-γ-生育三烯醇; [R-(E,E)]-3,4-二氢-2,7,8-三甲基-2-(4,8,12-三甲基-3,7,11-十三碳三烯基)-2H-1-苯并吡喃-6-醇; γ-生育三烯醇

Database IDs

• CAS Number: 14101-61-2
• MDL Number: MFCD05864856
• PubChem SID: 162251525
• PubChem CID: 5282349

CALCULATED PROPERTIES

• Acid pKa: 10.470423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.777553
• LogD (pH = 7.4): 8.77719
• Log P: 8.777557
• Molar Refractivity: 132.8829 cm^3
• Polarizability: 50.513004 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C28H42O2