(1S,2R,5S,9S,10S,11S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
PubChem CID: 14219461
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC34CCC(CC3)C24)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)OO5))C=C5)))))C)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC13CCC(OO1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,5S,9S,10S,11S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 |
| Inchi Key | ZTOKBJPHHAIUKE-ABVBFRSVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tanaparthin-alpha-peroxide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=CC, CO, COOC |
| Compound Name | (1S,2R,5S,9S,10S,11S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| 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/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14+,15-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14C=C[C@@]3(OO4)C)OC(=O)C2=C)O |
| 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 Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776