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

• ChemBase ID: 125727
• Molecular Formular: C29H44O2
• Molecular Mass: 424.65846
• Monoisotopic Mass: 424.33413065
• SMILES: Cc1c(c(c2CC[C@@](Oc2c1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
• Canonical SMILES: C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/t29-/m1/s1
• InChIKey: RZFHLOLGZPDCHJ-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: Alpha-Tocotrienol; (R)-α-Tocotrienol; D-α-Tocotrienol; [R-(E,E)]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol; α-Tocotrienol; (R)-α-生育三烯醇; [R-(E,E)]-3,4-二氢-2,5,7,8-四甲基-2-(4,8,12-三甲基-3,7,11-十三碳三烯基)-2H-1-苯并吡喃-6-醇

Database IDs

• CAS Number: 58864-81-6
• MDL Number: MFCD11045308
• PubChem SID: 162220077
• PubChem CID: 5282347
• CHEBI ID: 33270
• CHEMBL: 120276
• Chemspider ID: 4445512
• Unique Ingredient Identifier: B6LXL1832Y
• Wikipedia Title: Alpha-Tocotrienol

CALCULATED PROPERTIES

• Acid pKa: 10.80214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.290977
• LogD (pH = 7.4): 9.290808
• Log P: 9.290978
• Molar Refractivity: 137.9241 cm^3
• Polarizability: 52.27985 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, type N95 (US), type P1 (EN143) respirator filter
• 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): C29H44O2