Metabolite QS10

Name
QS10
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
HB6PN45W4J
CAS number
Not Available
Weight
Average: 338.444
Monoisotopic: 338.209324066
Chemical Formula
C19H30O5
InChI Key
JGPMMRGNQUBGND-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
IUPAC Name
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
Reactions
External Links
ChemSpider
3558
ChEBI
31687
ChEMBL
CHEMBL252556
ZINC
ZINC000001542890
Predicted Properties
PropertyValueSource
Water Solubility0.0163 mg/mLALOGPS
logP3.98ALOGPS
logP3.57ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity96.52 m3·mol-1ChemAxon
Polarizability39.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon