ethyl 2-{8,8-dimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-4-yl}acetate

• ChemBase ID: 209993
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c1(c2c(oc(=O)c1)cc1OC(CCc1c2)(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1cc1CCC(Oc1c2)(C)C
• InChI: InChI=1S/C18H20O5/c1-4-21-16(19)8-12-9-17(20)22-15-10-14-11(7-13(12)15)5-6-18(2,3)23-14/h7,9-10H,4-6,8H2,1-3H3
• InChIKey: YKYOETIMUPIHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{8,8-dimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{8,8-dimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-4-yl}acetate

Database IDs

• PubChem SID: 164265903
• PubChem CID: 1788943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7337208
• LogD (pH = 7.4): 2.7337208
• Log P: 2.7337208
• Molar Refractivity: 85.0455 cm^3
• Polarizability: 32.926373 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds