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

• ChemBase ID: 209169
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12c3c(c(cc(=O)o3)CC)c(cc1OC(CC2=O)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C17H18O5/c1-5-9-6-13(19)21-16-14(9)11(20-4)7-12-15(16)10(18)8-17(2,3)22-12/h6-7H,5,8H2,1-4H3
• InChIKey: QYZLHFFMYNPSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265079
• PubChem CID: 1785769

CALCULATED PROPERTIES

• Acid pKa: 14.528143
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4051213
• LogD (pH = 7.4): 2.4051213
• Log P: 2.4051213
• Molar Refractivity: 80.9581 cm^3
• Polarizability: 31.136044 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds