7,9-Di-tert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione
PubChem CID: 545303
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| Compound Synonyms | 82304-66-3, 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione, 7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione, CHEBI:88174, DTXSID60337884, 1-Oxa-spiro[4.5]deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-, 7,9-Di-tert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione, 7,9-ditert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione, 1-Oxa-spiro(4.5)deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-, 1-Oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-bis(1,1-dimethylethyl)-, 7,9-Bis(1,1-dimethylethyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione, MFCD00733511, SCHEMBL13571242, DTXCID90288971, 7,9-Di-tert-butyl-1-oxa-spiro[4.5]deca-6,9-diene-2,8-dione, BCP25537, AKOS027323379, AS-70063, FD164112, DB-207873, CS-0188444, NS00010828, D92996, EN300-18561100, Q27160100, Z3244812485, 7,9-di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione, 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-Bis(1,1-dimethylethyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione, 872-478-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CC1)CCC(C)C2 |
| Deep Smiles | O=CCCCO5)C=CC=O)C=C6)CC)C)C))))CC)C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCC2(CC1)CCC(O)O2 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(C=C1)CCC(=O)O2 |
| Inchi Key | ZTMZUYHXZPUDRF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7,9-diterbutyl-1-oxaspiro-[4,5]-decα-6,9-diene-2,8-dione |
| Esol Class | Soluble |
| Functional Groups | CC1=CCC=C(C)C1=O, COC(C)=O |
| Compound Name | 7,9-Di-tert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3 |
| Smiles | CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407