methyl (2S)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoate

• ChemBase ID: 224142
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C21H23NO6/c1-9-13(5)27-18-11(3)19-15(7-14(9)18)10(2)16(21(25)28-19)8-17(23)22-12(4)20(24)26-6/h7,12H,8H2,1-6H3,(H,22,23)/t12-/m0/s1
• InChIKey: RTPNYQBQJSFFJD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoate

Database IDs

• PubChem SID: 164280052
• PubChem CID: 51052129

CALCULATED PROPERTIES

• Acid pKa: 11.970702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.597534
• LogD (pH = 7.4): 2.597524
• Log P: 2.5975342
• Molar Refractivity: 102.5938 cm^3
• Polarizability: 40.249775 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds