alpha-Kessyl isovalerate
PubChem CID: 6428967
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| Compound Synonyms | .alpha.-Kessyl isovalerate, AVQQNEGVZHARMH-CBXAOSNTSA-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 | CCCC=O)O[C@H]C[C@@]C)OC[C@H]6CCC7CC[C@H]5C))))))))C)C)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | AVQQNEGVZHARMH-CBXAOSNTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | α-kessyl isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC |
| Compound Name | alpha-Kessyl isovalerate |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| 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/C20H34O3/c1-12(2)9-18(21)22-17-11-20(6)15-8-7-13(3)14(15)10-16(17)19(4,5)23-20/h12-17H,7-11H2,1-6H3/t13-,14?,15?,16+,17+,20-/m1/s1 |
| Smiles | C[C@@H]1CCC2C1C[C@H]3[C@H](C[C@]2(OC3(C)C)C)OC(=O)CC(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