methyl 2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate

• ChemBase ID: 119804
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C18H20O6/c1-10-7-14(19)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-15(20)21-4/h7-8H,5-6,9H2,1-4H3
• InChIKey: QPNUBUUAGHTCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate
• IUPAC Traditional name: methyl 2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate
• Synonyms: methyl 2-((4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetate

Database IDs

• PubChem SID: 162108176
• PubChem CID: 17571560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.572898
• LogD (pH = 7.4): 2.572898
• Log P: 2.572898
• Molar Refractivity: 86.5783 cm^3
• Polarizability: 33.63535 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds