IMPPAT Phytochemical information: 
2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
Summary

SMILES: CC1=CCOC21C=CC(O2)(C)C
InChI: InChI=1S/C10H14O2/c1-8-4-7-11-10(8)6-5-9(2,3)12-10/h4-6H,7H2,1-3H3
InChIKey: GZMRUYPUKPHWRG-UHFFFAOYSA-N
DeepSMILES: CC=CCOC5C=CCO5)C)C
Scaffold Graph/Node/Bond level: C1=CC2(C=CCO2)OC1
Scaffold Graph/Node level: C1COC2(C1)CCCO2
Scaffold Graph level: C1CCC2(C1)CCCC2
Functional groups: CC1=CCOC12C=CCO2
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
2,2,9-trimethyl-1,6-dioxaspiro[4.4]-nona-3.8-diene
External chemical identifiers:
CID:CID_15139933
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 166.22
Log P RDKit 2.02
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
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 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.51248
2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.59
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No