2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
PubChem CID: 86052
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| Compound Synonyms | 148-03-8, 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol, DL-beta-Tocopherol, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol, .beta.-Tokoferol, 48223-98-9, 6-Chromanol, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, SCHEMBL2695150, DTXSID50873423, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol, CHEBI:180962, LMB23075, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol, NS00041319, 2,5,8-trimethyl-2-(4,8,12-trimethyl tridecyl)-6-chromanol, 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | Beta-tocopherol is a member of the class of compounds known as tocopherols. Tocopherols are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Beta-tocopherol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Beta-tocopherol can be found in a number of food items such as whitefish, turnip, soup, and radish, which makes beta-tocopherol a potential biomarker for the consumption of these food products. beta-Tocopherol (β-tocopherol) is a type of tocopherol with formula C28H48O2 . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C28H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGVKWNUPNGFDFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.866 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.512 |
| Compound Name | 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.287378000000002 |
| Inchi | InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3 |
| Smiles | CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all