2-(propan-2-yl)-2H,3H,7H-furo[3,2-g]chromene-3,7-dione

• ChemBase ID: 185352
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c12c(OC(C1=O)C(C)C)cc1oc(=O)ccc1c2
• Canonical SMILES: CC(C1Oc2c(C1=O)cc1c(c2)oc(=O)cc1)C
• InChI: InChI=1S/C14H12O4/c1-7(2)14-13(16)9-5-8-3-4-12(15)17-10(8)6-11(9)18-14/h3-7,14H,1-2H3
• InChIKey: PYTXVUBIYABGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-2H,3H,7H-furo[3,2-g]chromene-3,7-dione
• IUPAC Traditional name: 2-isopropyl-2H-furo[3,2-g]chromene-3,7-dione

Database IDs

• PubChem SID: 164241262
• PubChem CID: 2841563

CALCULATED PROPERTIES

• Acid pKa: 9.591135
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3408892
• LogD (pH = 7.4): 2.3381386
• Log P: 2.3409243
• Molar Refractivity: 65.345 cm^3
• Polarizability: 24.923439 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds