5-hydroxy-4-(4-methoxyphenyl)-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219400
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12c(cc(=O)oc1c1c(OC(CC1)(C)C)cc2O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H20O5/c1-21(2)9-8-14-17(26-21)11-16(22)19-15(10-18(23)25-20(14)19)12-4-6-13(24-3)7-5-12/h4-7,10-11,22H,8-9H2,1-3H3
• InChIKey: SZMCXGKXCHNDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-(4-methoxyphenyl)-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-hydroxy-4-(4-methoxyphenyl)-8,8-dimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275310
• PubChem CID: 16409303

CALCULATED PROPERTIES

• Acid pKa: 7.8395634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7772896
• LogD (pH = 7.4): 3.6456559
• Log P: 3.7792592
• Molar Refractivity: 106.9762 cm^3
• Polarizability: 37.486717 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds