Metabolite QS6
- Name
- QS6
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 282.336
Monoisotopic: 282.146723808 - Chemical Formula
- C15H22O5
- InChI Key
- ZANSMSYINGVIOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H22O5/c1-10-11(8-6-4-5-7-9-16)13(18)15(20-3)14(19-2)12(10)17/h16H,4-9H2,1-3H3
- IUPAC Name
- 2-(6-hydroxyhexyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
- SMILES
- COC1=C(OC)C(=O)C(CCCCCCO)=C(C)C1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.04878 predictedDeepCCS 1.0 (2019) [M+H]+ 171.40678 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.49992 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 14944538
- Predicted Properties
Property Value Source Water Solubility 0.168 mg/mL ALOGPS logP 2.02 ALOGPS logP 1.79 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 16.84 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.83 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 78.11 m3·mol-1 Chemaxon Polarizability 31.03 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon