methyl 5-methyl-4-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 186895
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1cc(oc1C)C(=O)OC)CCCC3
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H22O6/c1-12-18(26-11-14-10-19(22(24)25-3)27-13(14)2)9-8-16-15-6-4-5-7-17(15)21(23)28-20(12)16/h8-10H,4-7,11H2,1-3H3
• InChIKey: BJCFJBAUIOHKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-[({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164242805
• PubChem CID: 1321096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2472243
• LogD (pH = 7.4): 4.2472243
• Log P: 4.2472243
• Molar Refractivity: 103.2704 cm^3
• Polarizability: 39.300594 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