[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
PubChem CID: 14563778
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC2C(C)CCC12)C1CCCCC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6))O))))))))[C@]CC5=O)))O)CC)C))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(OC(O)C3CCCCC3)CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC=CCC2C(=O)CCC12)c1ccccc1 |
| Inchi Key | WKEWZJPWSKTADE-OZROYSPXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ferutinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| 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/C22H28O5/c1-13(2)22(26)12-18(24)21(4)10-9-14(3)11-17(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-9,13,17,19,23,26H,10-12H2,1-4H3/t17-,19+,21-,22+/m0/s1 |
| Smiles | CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)C3=CC=C(C=C3)O)[C@@](CC2=O)(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:9788185042145