(2R)-5,7,8-tris(2H3)methyl-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate

• ChemBase ID: 136141
• Molecular Formular: C31H52O3
• Molecular Mass: 472.74278
• Monoisotopic Mass: 472.39164552
• SMILES: Cc1c2c(c(c(c1OC(=O)C)C)C)O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C
• Canonical SMILES: CC(CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22?,23?,31-/m1/s1
• InChIKey: ZAKOWWREFLAJOT-PDNQPUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5,7,8-tris(^2H₃)methyl-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
• IUPAC Traditional name: (2R)-5,7,8-tris(^2H₃)methyl-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl acetate
• Synonyms: 2RS,4′RS,8′RS-O-Acetyl-α-tocopherol-d9 (5,7,8-tri(methyl-d3)); Vitamin E acetate-(trimethyl-d9); 2RS,4′RS,8′RS-O-乙酰基-α-生育酚-d9(5,7,8-三(甲基-d3)); 维生素 E 醋酸酯(三甲基-d9)

Database IDs

• PubChem SID: 162230412
• PubChem CID: 71309618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.418544
• LogD (pH = 7.4): 10.418544
• Log P: 10.418544
• Molar Refractivity: 144.5256 cm^3
• Polarizability: 57.01687 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 224 °C/0.3 mmHg(lit.)
• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Description: 8 isomer mix
• Mol. Weight: mol wt 481.66 by atom % calculation
• Empirical Formula (Hill Notation): C31D9H43O3

DETAILS

Sigma Aldrich - 615366

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.