2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid

• ChemBase ID: 206577
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-10-12-6-14-15(21(3,4)5)9-27-18(14)11(2)19(12)28-20(26)13(10)7-16(23)22-8-17(24)25/h6,9H,7-8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: MUAVPUGXKFDWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164262487
• PubChem CID: 1776022

CALCULATED PROPERTIES

• Acid pKa: 3.2944345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5268126
• LogD (pH = 7.4): -0.71232414
• Log P: 2.7149494
• Molar Refractivity: 101.8058 cm^3
• Polarizability: 40.076454 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds