2-Methyl-6-phytylquinol
PubChem CID: 71768135
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| Compound Synonyms | 2-Methyl-6-phytylquinol, 6-phytyltoluquinol, 2-methyl-6-phytyl-1,4-benzoquinol, (R,R)-2-methyl-6-phytylhydroquinone, SCHEMBL3503970, CHEBI:75920, (R,R)-2-methyl-6-phytylquinol, GTWCNYRFOZKWTL-UOFXASEASA-N, 2-Methyl-6-phytylbenzene-1,4-diol, 2-methyl-6-phytyl-1,4-benzene-1,4-diol, Q27145635, 2-Methyl-6-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-benzenediol, 9CI, 2-Methyl-6-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)benzene-1,4-diol, 2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol, 75513-85-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC/C=C/CcccO)ccc6O))C))))))))/C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GTWCNYRFOZKWTL-UOFXASEASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | (R,R)-2-Methyl-6-phytylquinol, 2-Methyl-6-phytyl-1,4-benzene-1,4-diol, 6-Phytyltoluquinol, 2-Methyl-6-phytyl-1,4-benzoquinol, 2-Methyl-6-phytyl-1,4-hydroquinone, 2-Methyl-6-phytylbenzene-1,4-diol, 2-Methyl-6-phytylquinol, MPBQ, 6-phytyltoluquinol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, cO |
| Compound Name | 2-Methyl-6-phytylquinol |
| Kingdom | Organic compounds |
| Exact Mass | 402.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279