2RS,4′RS,8′RS-O-乙酰基-α-生育酚-d9(5,7,8-三(甲基-d3))|(2R)-5,7,8-tris(<sup>2</sup>H<sub>3</sub>)methyl-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate|2RS,4′RS,8′...

General Information

Structure

Molecular Formula

C₃₁H₅₂O₃

Molecular Mass

472.74278

Exact Mass

472.39164552

Charge

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

Canonic Smiles

CC(CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C

Isomeric Smiles

Cc1c2c(c(c(c1OC(=O)C)C)C)O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

10.418544

LogD (pH = 7.4)

10.418544

Log P

10.418544

Molar Refractivity

144.5256

Polarizability

57.01687

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2RS,4′RS,8′RS-O-乙酰基-α-生育酚-d9(5,7,8-三(甲基-d3))2RS,4′RS,8′RS-O-Acetyl-α-tocopherol-d9 (5,7,8-tri(methyl-d3))维生素 E 醋酸酯(三甲基-d9)Vitamin E acetate-(trimethyl-d9)

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

Names and Identifiers

Registration numbers

PubChem SID

162230412

PubChem CID

71309618

Registration numbers

Properties

Product Information

Mol. Weight

mol wt 481.66 by atom % calculation

Isotopic Purity

98 atom % D

Empirical Formula (Hill Notation)

C31D9H43O3

Description

8 isomer mix

Purity

98% (CP)

Safety Information

MSDS Link

Download link

German water hazard class

Physical Property

Boiling Point

224 °C/0.3 mmHg(lit.)

Mass Shift

M+9

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule 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.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties