2-[(Z)-but-2-enyl]-3-methyl-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID: 90477594
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC12 |
| Deep Smiles | CC=CC/C=CC))))CCC5)OC4=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCCC12 |
| Classyfire Subclass | Beta propiolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-but-2-enyl]-3-methyl-6-oxabicyclo[3.2.0]hept-2-en-7-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=CC12 |
| Inchi Key | ZYOIERVDBAKXBR-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gamma-jasmolactone |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC(C)=C(C)C, O=C1CCO1 |
| Compound Name | 2-[(Z)-but-2-enyl]-3-methyl-6-oxabicyclo[3.2.0]hept-2-en-7-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O2/c1-3-4-5-8-7(2)6-9-10(8)11(12)13-9/h3-4,9-10H,5-6H2,1-2H3/b4-3- |
| Smiles | C/C=C\CC1=C(CC2C1C(=O)O2)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9788171360536