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

• ChemBase ID: 195749
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(=O)O
• InChI: InChI=1S/C18H17NO6/c1-8-10(3)24-14-6-15-12(4-11(8)14)9(2)13(18(23)25-15)5-16(20)19-7-17(21)22/h4,6H,5,7H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XRMYIQQFWVQREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251659
• PubChem CID: 907223

CALCULATED PROPERTIES

• Acid pKa: 3.2831645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8293683
• LogD (pH = 7.4): -2.0601583
• Log P: 1.3694545
• Molar Refractivity: 88.2896 cm^3
• Polarizability: 34.571964 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds