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

• ChemBase ID: 205551
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-11-5-13-14(20(2,3)4)9-26-15(13)7-16(11)27-19(25)12(10)6-17(22)21-8-18(23)24/h5,7,9H,6,8H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: WQTQOVFESNWRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261461
• PubChem CID: 1773651

CALCULATED PROPERTIES

• Acid pKa: 3.2783403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0018634014
• LogD (pH = 7.4): -1.2290708
• Log P: 2.201528
• Molar Refractivity: 96.7646 cm^3
• Polarizability: 38.3146 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