5-hydroxy-1-methoxy-9H-xanthen-9-one

• ChemBase ID: 306346
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c1cc(c2c(c1)c(=O)c1c(o2)cccc1OC)O
• Canonical SMILES: COc1cccc2c1c(=O)c1c(o2)c(O)ccc1
• InChI: InChI=1S/C14H10O4/c1-17-10-6-3-7-11-12(10)13(16)8-4-2-5-9(15)14(8)18-11/h2-7,15H,1H3
• InChIKey: GCAMSSLNXVYMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-methoxy-9H-xanthen-9-one
• IUPAC Traditional name: 5-hydroxy-1-methoxyxanthen-9-one
• Synonyms: 5-Hydroxy-1-methoxyxanthone

Database IDs

• CAS Number: 27770-13-4

CALCULATED PROPERTIES

• Acid pKa: 7.885788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4966342
• LogD (pH = 7.4): 2.3766818
• Log P: 2.4984035
• Molar Refractivity: 65.2604 cm^3
• Polarizability: 25.11223 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder