IMPPAT Phytochemical information: 
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
Summary

SMILES: O=C1CCC2(O1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C
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
InChIKey: ZTMZUYHXZPUDRF-UHFFFAOYSA-N
DeepSMILES: O=CCCCO5)C=CC=O)C=C6)CC)C)C))))CC)C)C
Scaffold Graph/Node/Bond level: O=C1C=CC2(C=C1)CCC(=O)O2
Scaffold Graph/Node level: OC1CCC2(CC1)CCC(O)O2
Scaffold Graph level: CC1CCC2(CC1)CCC(C)C2
Functional groups: COC(=O)C; CC1=CCC=C(C)C1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
7,9-diterbutyl-1-oxaspiro-[4,5]-decα-6,9-diene-2,8-dione
External chemical identifiers:
CID:CID_545303; ChEBI:CHEBI:88174; SureChEMBL:SCHEMBL13571242; MolPort-009-680-371
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 276.38
Log P RDKit 3.59
Topological polar surface area (Å2) RDKit 43.37
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63
7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.28
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No