1,3-dihydroxy-5-methoxy-9H-xanthen-9-one

• ChemBase ID: 59556
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(O)cc(c1c2=O)O
• InChI: InChI=1S/C14H10O5/c1-18-10-4-2-3-8-13(17)12-9(16)5-7(15)6-11(12)19-14(8)10/h2-6,15-16H,1H3
• InChIKey: CCLPDGXDCPXOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-5-methoxy-9H-xanthen-9-one
• IUPAC Traditional name: 1,3-dihydroxy-5-methoxyxanthen-9-one
• Synonyms: 1,3-Dihydroxy-5-methoxy-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD11108887
• PubChem SID: 162064319
• PubChem CID: 12026489

CALCULATED PROPERTIES

• Acid pKa: 6.4526215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.779781
• LogD (pH = 7.4): 1.8518945
• Log P: 2.8448384
• Molar Refractivity: 67.2413 cm^3
• Polarizability: 25.743607 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false