[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID: 14563780
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| 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 | CC(CC1CCCCC2CCCC21)C1CCC2CCCC2C1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6)OCO5)))))))))))[C@]CC5))O)CC)C))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCC2CCCC21)C1CCC2OCOC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 1,3-benzodioxole-5-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC=CCC2CCCC21)c1ccc2c(c1)OCO2 |
| Inchi Key | BQGTYCZFWMVNFB-PABCKOPISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | jaeskeanidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c1cOCO1, cC(=O)OC |
| Compound Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 1,3-benzodioxole-5-carboxylate |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| 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/C23H30O5/c1-14(2)23(25)10-9-22(4)8-7-15(3)11-19(20(22)23)28-21(24)16-5-6-17-18(12-16)27-13-26-17/h5-7,12,14,19-20,25H,8-11,13H2,1-4H3/t19-,20+,22-,23+/m0/s1 |
| Smiles | CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC4=C(C=C3)OCO4)(C(C)C)O)C |
| 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 Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042145