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

• ChemBase ID: 216199
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C18H20O6/c1-4-10-7-15(21)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-14(19)20/h7-8H,4-6,9H2,1-3H3,(H,19,20)
• InChIKey: FMGPWHKZWDGFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272109
• PubChem CID: 8015912

CALCULATED PROPERTIES

• Acid pKa: 3.4416897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8239156
• LogD (pH = 7.4): -0.5204221
• Log P: 2.8715725
• Molar Refractivity: 86.4102 cm^3
• Polarizability: 33.390846 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds