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

• ChemBase ID: 224265
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C20H21NO6/c1-9-8-26-17-11(3)18-14(6-13(9)17)10(2)15(20(24)27-18)7-16(22)21-12(4)19(23)25-5/h6,8,12H,7H2,1-5H3,(H,21,22)/t12-/m0/s1
• InChIKey: RMWZCIDQBHXOMB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280175
• PubChem CID: 51052249

CALCULATED PROPERTIES

• Molar Refractivity: 97.4441 cm^3
• Polarizability: 38.49017 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.024439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3979728
• LogD (pH = 7.4): 2.3979638
• Log P: 2.3979728

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds