5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione

• ChemBase ID: 210934
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c12c3c(c(cc(=O)o3)C)c(cc1OC(CC2=O)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C16H16O5/c1-8-5-12(18)20-15-13(8)10(19-4)6-11-14(15)9(17)7-16(2,3)21-11/h5-6H,7H2,1-4H3
• InChIKey: YDNRTVAXSJVXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione
• IUPAC Traditional name: 5-methoxy-4,8,8-trimethyl-9H-pyrano[2,3-h]chromene-2,10-dione

Database IDs

• PubChem SID: 164266844
• PubChem CID: 1794630

CALCULATED PROPERTIES

• Acid pKa: 14.529309
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9605527
• LogD (pH = 7.4): 1.9605526
• Log P: 1.9605527
• Molar Refractivity: 76.3571 cm^3
• Polarizability: 29.30219 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds