Tocol
PubChem CID: 9865117
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| Compound Synonyms | Tocol, 119-98-2, Desmethyltocopherol, (+/-)-Tocol, Tocol [MI], 2-Methyl-2-phytyl-6-chromanol, 2-Methyl-2-phytyl-6-hydroxychroman, 6-Hydroxy-2-methyl-2-phytylchroman, S2XEE7OB8X, 2-methyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol, 2-Methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-, 3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol, UNII-S2XEE7OB8X, starbld0003595, SCHEMBL74101, DTXSID10871602, DFUSDJMZWQVQSF-UHFFFAOYSA-N, MFCD08703020, HY-115731, CS-0202844, Q27288500, 2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol, 2-Methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | CCCCCCCCCCC)C)))))C)))))CCCCC)CCccO6)cccc6)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H44O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Inchi Key | DFUSDJMZWQVQSF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 2-methyl-2-phytyl-6-chromanol |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | Tocol |
| Exact Mass | 388.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 388.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H44O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h14-15,19-22,27H,6-13,16-18H2,1-5H3 |
| Smiles | CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279