3-Hydroxy-7,8-dihydro-beta-ionol
PubChem CID: 519379
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| Compound Synonyms | 3-Hydroxy-7,8-dihydro-.beta.-ionol, 3-Hydroxy-7,8-dihydro-beta-ionol, 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol, CHEBI:177379, 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-2-en-1-ol, 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol #, 113110-02-4 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-), Carane monoterpenoids, Megastigmanes |
| Deep Smiles | OCC=CC)CCC6)C)C))C#CCO)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGHORLDEHPNAFJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.504 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.632 |
| Synonyms | 3-hydroxy-7,8-dihydro-β-ionol |
| Esol Class | Soluble |
| Functional Groups | CC#CC, CC=C(C)C, CO |
| Compound Name | 3-Hydroxy-7,8-dihydro-beta-ionol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0575662 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3 |
| Smiles | CC1=CC(CC(C1C#CC(C)O)(C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095