CAS 58864-81-6|(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol|(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro...

General Information

Structure

Molecular Formula

C₂₉H₄₄O₂

Molecular Mass

424.65846

Exact Mass

424.33413065

Charge

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

Canonic 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

Isomeric Smiles

Cc1c(c(c2CC[C@@](Oc2c1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O

Calculated Properties

JChem

Acid pKa

10.80214

H Acceptors

H Donor

LogD (pH = 5.5)

9.290977

LogD (pH = 7.4)

9.290808

Log P

9.290978

Molar Refractivity

137.9241

Polarizability

52.27985

Polar Surface Area

29.46

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

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

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

Synonyms

Alpha-Tocotrienol(R)-α-生育三烯醇D-α-Tocotrienolα-Tocotrienol(R)-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[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

Names and Identifiers

Registration numbers

CAS Number

58864-81-6

MDL Number

MFCD11045308

Unique Ingredient Identifier

B6LXL1832Y

CHEBI ID

33270

CHEMBL

120276