9-hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

• ChemBase ID: 127854
• Molecular Formular: C16H10O6
• Molecular Mass: 298.247
• Monoisotopic Mass: 298.04773804
• SMILES: C1Oc2c(O1)c(c1c(c2)occ(c1=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1
• InChI: InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
• InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one
• IUPAC Traditional name: irilone
• Synonyms: Irilone

Database IDs

• CAS Number: 41653-81-0
• PubChem SID: 162222171
• PubChem CID: 5281779
• Wikipedia Title: Irilone

CALCULATED PROPERTIES

• Acid pKa: 8.6498375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.003366
• LogD (pH = 7.4): 2.9797719
• Log P: 3.0036712
• Molar Refractivity: 75.4689 cm^3
• Polarizability: 29.005255 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true