(1R,5R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID: 16396338
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| Compound Synonyms | AKOS030490845 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC2C3)C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CCC)[C@@H]C[C@H]6COC6))cccco5)))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2COC(C3CCCO3)C(C1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)COC2c1ccco1 |
| Inchi Key | KGXZCJHFZYYKMQ-GMOJYXOHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | c15h20o2 |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC, coc |
| Compound Name | (1R,5R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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 |
| Inchi | InChI=1S/C15H20O2/c1-9-7-10(2)14-11(3)12(9)8-17-15(14)13-5-4-6-16-13/h4-7,9,11-12,14-15H,8H2,1-3H3/t9?,11?,12-,14+,15?/m1/s1 |
| Smiles | CC1C=C([C@H]2C([C@@H]1COC2C3=CC=CO3)C)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 Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4