ethyl 2-{5-methoxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-4-yl}acetate

• ChemBase ID: 208372
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c12c(c(cc(=O)o2)CC(=O)OCC)c(cc2c1CCC(O2)(C)C)OC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C19H22O6/c1-5-23-15(20)8-11-9-16(21)24-18-12-6-7-19(2,3)25-13(12)10-14(22-4)17(11)18/h9-10H,5-8H2,1-4H3
• InChIKey: TZFRPWIAFCSADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-methoxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{5-methoxy-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-4-yl}acetate

Database IDs

• PubChem SID: 164264282
• PubChem CID: 1783649

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5760496
• LogD (pH = 7.4): 2.5760496
• Log P: 2.5760496
• Molar Refractivity: 91.5087 cm^3
• Polarizability: 35.468014 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds