1-hydroxy-5-methyl-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one

• ChemBase ID: 213778
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)C)C)c(ccc3)C
• Canonical SMILES: CC(=O)C(Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1C)C
• InChI: InChI=1S/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3
• InChIKey: REGVOEBDZBNXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5-methyl-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-5-methyl-3-[(3-oxobutan-2-yl)oxy]xanthen-9-one

Database IDs

• PubChem SID: 164269688
• PubChem CID: 6221829

CALCULATED PROPERTIES

• Molar Refractivity: 84.4312 cm^3
• Polarizability: 32.48016 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.517556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0381565
• LogD (pH = 7.4): 4.0349245
• Log P: 4.038198

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds