methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoate

• ChemBase ID: 224188
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)CC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)CC(C)C
• InChI: InChI=1S/C23H27NO6/c1-11(2)7-18(23(27)28-6)24-19(25)9-17-13(4)16-8-15-12(3)10-29-20(15)14(5)21(16)30-22(17)26/h8,10-11,18H,7,9H2,1-6H3,(H,24,25)/t18-/m0/s1
• InChIKey: GCMWURVCIVZPCU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoate

Database IDs

• PubChem SID: 164280098
• PubChem CID: 51052173

CALCULATED PROPERTIES

• Acid pKa: 12.134587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.652083
• LogD (pH = 7.4): 3.652076
• Log P: 3.652083
• Molar Refractivity: 111.1177 cm^3
• Polarizability: 44.00146 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