alpha-Kessyl alcohol
PubChem CID: 318771
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| Compound Synonyms | alpha-Kessyl alcohol, Kessyl alcohol, .alpha.-Kessyl alcohol, 3321-65-1, a-Kessyl alcohol, DTXSID70312561, ZADVMZUKWWMSLQ-UHFFFAOYSA-N, NSC258305, NSC-258305, Q67879676, 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCCCC7C)OC6C)C))))))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxepanes |
| Description | Constituent of Valeriana officinalis (valerian) and other subspecies alpha-Kessyl alcohol is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol |
| Class | Oxepanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | ZADVMZUKWWMSLQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | a-Kessyl alcohol, alpha-Kessyl alcohol, Kessyl alcohol, Α-kessyl alcohol, alpha-kessyl alcohol, α-kessyl alcohol |
| Esol Class | Soluble |
| Functional Groups | CO, COC |
| Compound Name | alpha-Kessyl alcohol |
| Kingdom | Organic compounds |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)17-14(10,2)3/h9-13,16H,5-8H2,1-4H3 |
| Smiles | CC1CC(C2C1CC3CCC2(OC3(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxepanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729