4-{5-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-3-yl}benzene-1,3-diol

• ChemBase ID: 305998
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12c(c(c3c(c1)OCC(=C3)c1ccc(cc1O)O)OC)C=CC(O2)(C)C
• Canonical SMILES: COc1c2C=C(COc2cc2c1C=CC(O2)(C)C)c1ccc(cc1O)O
• InChI: InChI=1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
• InChIKey: LDZFETFUTCHVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-3-yl}benzene-1,3-diol
• IUPAC Traditional name: neorauflavene
• Synonyms: Neorauflavene

Database IDs

• CAS Number: 53734-75-1

CALCULATED PROPERTIES

• Acid pKa: 8.967871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8282907
• LogD (pH = 7.4): 3.8169093
• Log P: 3.8284376
• Molar Refractivity: 100.5898 cm^3
• Polarizability: 38.01086 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder