methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 187818
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1cc(oc1C)C(=O)OC)CCC3
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H20O6/c1-11-17(25-10-13-9-18(21(23)24-3)26-12(13)2)8-7-15-14-5-4-6-16(14)20(22)27-19(11)15/h7-9H,4-6,10H2,1-3H3
• InChIKey: SMBGZJICYBPXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164243728
• PubChem CID: 1312880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8026557
• LogD (pH = 7.4): 3.8026557
• Log P: 3.8026557
• Molar Refractivity: 98.6694 cm^3
• Polarizability: 37.46649 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds