Metabolite QS4

Name
QS4
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 254.282
Monoisotopic: 254.11542368
Chemical Formula
C13H18O5
InChI Key
KDFSPVDOISNFFO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O5/c1-8-9(6-4-5-7-14)11(16)13(18-3)12(17-2)10(8)15/h14H,4-7H2,1-3H3
IUPAC Name
2-(4-hydroxybutyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CCCCO)=C(C)C1=O
Reactions
External Links
ChemSpider
14977378
Predicted Properties
PropertyValueSource
Water Solubility0.687 mg/mLALOGPS
logP0.82ALOGPS
logP0.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)16.92ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.91 m3·mol-1ChemAxon
Polarizability26.79 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon