4-[(3R)-5-methoxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]benzene-1,3-diol

• ChemBase ID: 305946
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c12c(c(c3c(c1)OC[C@H](C3)c1ccc(cc1O)O)OC)C=CC(O2)(C)C
• Canonical SMILES: COc1c2C[C@@H](COc2cc2c1C=CC(O2)(C)C)c1ccc(cc1O)O
• InChI: InChI=1S/C21H22O5/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/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1
• InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-5-methoxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(3R)-5-methoxy-8,8-dimethyl-2H,3H,4H-pyrano[3,2-g]chromen-3-yl]benzene-1,3-diol
• Synonyms: Neorauflavane

Database IDs

• CAS Number: 53734-74-0

CALCULATED PROPERTIES

• Acid pKa: 9.511737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.934588
• LogD (pH = 7.4): 3.931304
• Log P: 3.93463
• Molar Refractivity: 99.8168 cm^3
• Polarizability: 37.955727 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder