3,4,9-Trimethyl-1,10-dioxaspiro[4.5]dec-3-en-2-one
PubChem CID: 53755061
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| Compound Synonyms | SCHEMBL11884402 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCCC2)C1 |
| Deep Smiles | CCCCCCO6)OC=O)C=C5C))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2(CCCCO2)O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,9-trimethyl-1,10-dioxaspiro[4.5]dec-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(CCCCO2)O1 |
| Inchi Key | DDVFHERXRGWVAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | spiroxabovolide |
| Esol Class | Soluble |
| Functional Groups | COC1(C)OC(=O)C(C)=C1C |
| Compound Name | 3,4,9-Trimethyl-1,10-dioxaspiro[4.5]dec-3-en-2-one |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O3/c1-7-5-4-6-11(13-7)9(3)8(2)10(12)14-11/h7H,4-6H2,1-3H3 |
| Smiles | CC1CCCC2(O1)C(=C(C(=O)O2)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150