Isoascaridole
PubChem CID: 12314661
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| Compound Synonyms | ISOASCARIDOLE, trans-ascaridol, CHEMBL2286983, LEZWCCRTFNBOBU-SGIHWFKDSA-N, NS00093942, Q67879940 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C2CC12 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC[C@]CC[C@@][C@H][C@H]6O7))O3))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2OC2C2OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,4R,7R)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CC2OC2C2OC12 |
| Inchi Key | LEZWCCRTFNBOBU-SGIHWFKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoascaridole |
| Esol Class | Very soluble |
| Functional Groups | C[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2 |
| Compound Name | Isoascaridole |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1 |
| Smiles | CC(C)[C@]12CC[C@@]3([C@H]([C@H]1O2)O3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700065