(1R,2R,6S,9S,10S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione
PubChem CID: 5320769
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| Compound Synonyms | CHEMBL5284908, DTXSID30983276, AKOS040753645 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3C(C)C(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CCC[C@@H][C@]O6)C)[C@@H]OC=O)C=C)[C@@H]5CC[C@@H]%10C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6S,9S,10S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1CCC(=O)OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZYIWDQVFMUXPW-OEAYZANCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.637 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.579 |
| Synonyms | psilostachyin c |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC |
| Compound Name | (1R,2R,6S,9S,10S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0789902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC(=O)O3)C)OC(=O)C2=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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