Metabolite QS8

Name
QS8
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 310.39
Monoisotopic: 310.178023937
Chemical Formula
C17H26O5
InChI Key
QKXDOCZNGMEBCG-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O5/c1-12-13(10-8-6-4-5-7-9-11-18)15(20)17(22-3)16(21-2)14(12)19/h18H,4-11H2,1-3H3
IUPAC Name
2-(8-hydroxyoctyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CCCCCCCCO)=C(C)C1=O
Reactions
External Links
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0604 mg/mLALOGPS
logP3.22ALOGPS
logP2.68ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity87.32 m3·mol-1ChemAxon
Polarizability35.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon