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

• ChemBase ID: 224391
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H25NO6/c1-10(2)18(22(26)27-6)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-21(16)25/h7,9-10,18H,8H2,1-6H3,(H,23,24)/t18-/m0/s1
• InChIKey: KVGKLHUQHTVYAS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280301
• PubChem CID: 51052345

CALCULATED PROPERTIES

• Acid pKa: 12.053489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2854679
• LogD (pH = 7.4): 3.2854595
• Log P: 3.285468
• Molar Refractivity: 106.4397 cm^3
• Polarizability: 42.163612 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds