12-Hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID: 5320817
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC(C1C)C32 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCCCCCC6CCCC6OC=O)C%10=C)))))C)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CCCC3CCCC1C32 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCC3CCCC1C32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDQMBNMUQASHKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.528 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.818 |
| Synonyms | qinghaosu v |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CO |
| Compound Name | 12-Hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| 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 |
| Esol | -3.1749956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3 |
| Smiles | CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O |
| Nring | 3.0 |
| 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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients