(2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 305754
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)O)O[C@@H](C2)C(C)(C)O
• Canonical SMILES: O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C
• InChI: InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
• InChIKey: FVFQELHSZVFPDZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
• Synonyms: Rutaretin

Database IDs

• CAS Number: 13895-92-6

CALCULATED PROPERTIES

• Acid pKa: 10.739061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0788257
• LogD (pH = 7.4): 2.078631
• Log P: 2.0788283
• Molar Refractivity: 68.3218 cm^3
• Polarizability: 26.053865 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder