3-(2-Hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID: 12314974
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| Compound Synonyms | (2R,3S)-rel-(+)-1,2,3,4-Tetrahydro-3-hydroxy-alpha,alpha,5,8-tetramethyl-2-naphthalenemethanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | OCCccC)cccc6CC%10CO)C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Tetralins |
| Description | Phytoalexin of tubers of white potatoes (Solanum tuberosum and Solanum demissum) infected by Phytophthora infestans. Rishitinol is found in alcoholic beverages and potato. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol |
| Class | Tetralins |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2 |
| Inchi Key | CHZJSQCDRSPCMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (2R,3S)-rel-(+)-1,2,3,4-Tetrahydro-3-hydroxy-alpha,alpha,5,8-tetramethyl-2-naphthalenemethanol, (2R,3S)-Rel-(+)-1,2,3,4-tetrahydro-3-hydroxy-alpha,alpha,5,8-tetramethyl-2-naphthalenemethanol, rishitinol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 3-(2-Hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol |
| Kingdom | Organic compounds |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 |
| Smiles | CC1=C2CC(C(CC2=C(C=C1)C)O)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetralins |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all