4-[2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)ethyl]phenyl acetate

• ChemBase ID: 219511
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C26H25NO6/c1-14-16(3)31-23-13-24-21(11-20(14)23)15(2)22(26(30)33-24)12-25(29)27-10-9-18-5-7-19(8-6-18)32-17(4)28/h5-8,11,13H,9-10,12H2,1-4H3,(H,27,29)
• InChIKey: YFYBQDSJTGYGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)ethyl]phenyl acetate
• IUPAC Traditional name: 4-[2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)ethyl]phenyl acetate

Database IDs

• PubChem SID: 164275421
• PubChem CID: 16409413

CALCULATED PROPERTIES

• Acid pKa: 14.658566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5118663
• LogD (pH = 7.4): 3.5118663
• Log P: 3.5118666
• Molar Refractivity: 122.705 cm^3
• Polarizability: 48.036015 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds