alpha-Kessyl hexanoate
PubChem CID: 6428966
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| Compound Synonyms | .alpha.-Kessyl hexanoate, MNBLJUIWDVQHEP-HOXBIYAJSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Deep Smiles | CCCCCC=O)O[C@@H]C[C@]C)OC[C@@H]6CCC7CC[C@@H]5C))))))))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | MNBLJUIWDVQHEP-HOXBIYAJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | α-kessyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC |
| Compound Name | alpha-Kessyl hexanoate |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1C[C@]2(C3CC[C@@H](C3C[C@H]1C(O2)(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4