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

• ChemBase ID: 208915
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C17H20O4/c1-5-10-8-14(18)20-16-11-6-7-17(2,3)21-12(11)9-13(19-4)15(10)16/h8-9H,5-7H2,1-4H3
• InChIKey: IJNJGXQRCYKNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264825
• PubChem CID: 1807864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3935893
• LogD (pH = 7.4): 3.3935893
• Log P: 3.3935893
• Molar Refractivity: 80.3256 cm^3
• Polarizability: 30.980944 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds