5,8-Epoxy-3H-2-benzopyran, 4,4a,5,8-tetrahydro-5,8-dimethyl-, (4aalpha,5alpha,8alpha)-
PubChem CID: 539553
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| Compound Synonyms | DHOANKUAAGJHQF-UHFFFAOYSA-N, 5,8-Epoxy-3H-2-benzopyran, 4,4a,5,8-tetrahydro-5,8-dimethyl-, (4a.alpha.,5.alpha.,8.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCC(C3)C2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CCC=CCO5)CC6=COCC6))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Furopyrans |
| Scaffold Graph Node Level | C1CC2C3CCC(O3)C2CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dimethyl-4,11-dioxatricyclo[6.2.1.02,7]undeca-2,9-diene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | C1=CC2OC1C1=COCCC12 |
| Inchi Key | DHOANKUAAGJHQF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,8-dimethyl-4,11-dioxatricyclo[6.2.1.02,7]undeca-2,9-diene |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, COC, COC=C(C)C |
| Compound Name | 5,8-Epoxy-3H-2-benzopyran, 4,4a,5,8-tetrahydro-5,8-dimethyl-, (4aalpha,5alpha,8alpha)- |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O2/c1-10-4-5-11(2,13-10)9-7-12-6-3-8(9)10/h4-5,7-8H,3,6H2,1-2H3 |
| Smiles | CC12C=CC(O1)(C3=COCCC23)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211