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

• ChemBase ID: 157387
• Molecular Formular: C27H40O2
• Molecular Mass: 396.6053
• Monoisotopic Mass: 396.30283052
• SMILES: Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
• Canonical SMILES: C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C27H40O2/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/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/t27-/m1/s1
• InChIKey: ODADKLYLWWCHNB-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: (R)-δ-Tocotrienol; 8-Methyltocotrienol; [R-(E,E)]-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol; δ-Tocotrienol; (R)-δ-生育三烯醇; 8-甲基生育三烯醇; [R-(E,E)]-3,4-二氢-2,8-二甲基-2-(4,8,12-三甲基-3,7,11-十三碳三烯基)-2H-1-苯并吡喃-6-醇; δ-生育三烯醇

Database IDs

• CAS Number: 25612-59-3
• MDL Number: MFCD11045309
• PubChem SID: 162251524
• PubChem CID: 5282350

CALCULATED PROPERTIES

• Acid pKa: 10.141675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.264126
• LogD (pH = 7.4): 8.263353
• Log P: 8.264136
• Molar Refractivity: 127.8417 cm^3
• Polarizability: 48.74618 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): C27H40O