Metabolite 8-Hydroxy-R-phenprocoumon
- Name
- 8-Hydroxy-R-phenprocoumon
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.3172
Monoisotopic: 296.104859 - Chemical Formula
- C18H16O4
- InChI Key
- DKNXIPNBVAVYAP-GFCCVEGCSA-N
- InChI
- InChI=1S/C18H16O4/c1-2-12(11-7-4-3-5-8-11)15-16(20)13-9-6-10-14(19)17(13)22-18(15)21/h3-10,12,19-20H,2H2,1H3/t12-/m1/s1
- IUPAC Name
- 4,8-dihydroxy-3-[(1R)-1-phenylpropyl]-2H-chromen-2-one
- SMILES
- CC[C@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C(O)=CC=C2
- Reactions
- Phenprocoumon 8-Hydroxy-R-phenprocoumon
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.6302185 predictedDarkChem Lite v0.1.0 [M-H]- 169.8255 predictedDeepCCS 1.0 (2019) [M+H]+ 183.4827185 predictedDarkChem Lite v0.1.0 [M+H]+ 172.18349 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.5762185 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.89299 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060887
- ChemSpider
- 30778604
- ChEBI
- 174816
- ZINC
- ZINC000095618751
- Predicted Properties
Property Value Source Water Solubility 0.0552 mg/mL ALOGPS logP 3.91 ALOGPS logP 4.08 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 5.42 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.62 m3·mol-1 Chemaxon Polarizability 30.84 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon