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

• ChemBase ID: 185433
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1oc(c(c1)C)C(=O)OC)cc3)CCCC2
• Canonical SMILES: COC(=O)c1oc(cc1C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H20O6/c1-12-9-14(26-19(12)21(23)24-2)11-25-13-7-8-16-15-5-3-4-6-17(15)20(22)27-18(16)10-13/h7-10H,3-6,11H2,1-2H3
• InChIKey: XBVDPBYIUZCPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241343
• PubChem CID: 1795077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.967664
• LogD (pH = 7.4): 3.967664
• Log P: 3.967664
• Molar Refractivity: 97.9982 cm^3
• Polarizability: 37.538116 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