2,6,6,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
PubChem CID: 6428985
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| Compound Synonyms | XGVYEIAYIQAWHE-UHFFFAOYSA-N |
|---|---|
| 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 | CC1CCC2(CCCCC2)C1 |
| Deep Smiles | O=CCCOC5C)))C=CC=CC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1COC2(CCCCC2)C1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | O=C1COC2(C=CC=CC2)C1 |
| Inchi Key | XGVYEIAYIQAWHE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 8,9-dehydrotheaspirone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC=CCC1, COC |
| Compound Name | 2,6,6,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3 |
| Smiles | CC1C(=O)CC2(O1)C(=CC=CC2(C)C)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 Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150