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

• ChemBase ID: 219522
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H27NO6/c1-15-17(3)32-24-14-25-23(13-22(15)24)16(2)21(27(31)34-25)9-10-26(30)28-12-11-19-5-7-20(8-6-19)33-18(4)29/h5-8,13-14H,9-12H2,1-4H3,(H,28,30)
• InChIKey: DYTQACOGQXZIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275432
• PubChem CID: 16409424

CALCULATED PROPERTIES

• Acid pKa: 15.0600815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9564347
• LogD (pH = 7.4): 3.9564352
• Log P: 3.9564352
• Molar Refractivity: 127.306 cm^3
• Polarizability: 49.876465 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds