2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

• ChemBase ID: 216742
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C19H22O6/c1-4-5-11-8-16(22)24-18-12-6-7-19(2,3)25-13(12)9-14(17(11)18)23-10-15(20)21/h8-9H,4-7,10H2,1-3H3,(H,20,21)
• InChIKey: SESLHFYVDDXKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
• IUPAC Traditional name: ({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164272652
• PubChem CID: 8016316

CALCULATED PROPERTIES

• Acid pKa: 3.5090942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3332114
• LogD (pH = 7.4): -0.056508332
• Log P: 3.3161411
• Molar Refractivity: 91.0112 cm^3
• Polarizability: 35.222427 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds