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

• ChemBase ID: 212179
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: O1c2c(C[C@@H]1C(O)(C)C)cc1c(oc(=O)cc1)c2
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C
• InChI: InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
• InChIKey: FWYSBEAFFPBAQU-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: (-)-marmesin
• Synonyms: Prangeferol; (-)-Nodakenetin; Nodakenetin

Database IDs

• CAS Number: 495-32-9
• PubChem SID: 164268089
• PubChem CID: 26305

CALCULATED PROPERTIES

• Acid pKa: 14.296805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7323936
• LogD (pH = 7.4): 1.7323935
• Log P: 1.7323936
• Molar Refractivity: 66.3409 cm^3
• Polarizability: 25.410345 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: -71

Product Information

• Purity: 99.0
• Classification: Genuine Natural Compounds