trans-Ascaridole
PubChem CID: 6429269
Connections displayed (default: 10).
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| Compound Synonyms | trans-ascaridole, MGYMHQJELJYRQS-NXEZZACHSA-N, Q67880123 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1CC2 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC[C@@]CC[C@]OO6))C=C6))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Dioxanes |
| Scaffold Graph Node Level | C1CC2CCC1OO2 |
| Classyfire Subclass | 1,2-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC1OO2 |
| Inchi Key | MGYMHQJELJYRQS-NXEZZACHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trans-ascaridol, trans-ascaridole |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COOC |
| Compound Name | trans-Ascaridole |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10-/m1/s1 |
| Smiles | CC(C)[C@]12CC[C@@](C=C1)(OO2)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 Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643436 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659