7-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-4H-chromen-4-one

• ChemBase ID: 180630
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)OC)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)c1ccc2c(c1)OCCCCO2
• InChI: InChI=1S/C20H18O5/c1-22-14-5-6-15-16(21)12-18(25-19(15)11-14)13-4-7-17-20(10-13)24-9-3-2-8-23-17/h4-7,10-12H,2-3,8-9H2,1H3
• InChIKey: WWNMECDYFROPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)chromen-4-one

Database IDs

• PubChem SID: 164236540
• PubChem CID: 854600

CALCULATED PROPERTIES

• Acid pKa: 15.856119
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9001687
• LogD (pH = 7.4): 2.9001687
• Log P: 2.9001687
• Molar Refractivity: 93.9018 cm^3
• Polarizability: 35.778614 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds