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

• ChemBase ID: 183812
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)OC)cc3)CCCC2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C16H16O5/c1-19-15(17)9-20-10-6-7-12-11-4-2-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3
• InChIKey: VCNQLRKSIHQDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239722
• PubChem CID: 2055069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3699222
• LogD (pH = 7.4): 2.3699222
• Log P: 2.3699222
• Molar Refractivity: 74.9044 cm^3
• Polarizability: 29.332603 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds