methyl 5-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 185544
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1oc(C(=O)OC)cc1)cc3)CCCC2
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H18O6/c1-23-20(22)17-9-7-13(25-17)11-24-12-6-8-15-14-4-2-3-5-16(14)19(21)26-18(15)10-12/h6-10H,2-5,11H2,1H3
• InChIKey: HHQUJDPGJKMZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164241454
• PubChem CID: 2914012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4542427
• LogD (pH = 7.4): 3.4542427
• Log P: 3.4542427
• Molar Refractivity: 92.957 cm^3
• Polarizability: 35.779842 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds