propan-2-yl 2-[(1-hydroxy-5-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase ID: 213839
• Molecular Formular: C19H18O7
• Molecular Mass: 358.34202
• Monoisotopic Mass: 358.10525292
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OC(C)C)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(OCC(=O)OC(C)C)cc(c1c2=O)O
• InChI: InChI=1S/C19H18O7/c1-10(2)25-16(21)9-24-11-7-13(20)17-15(8-11)26-19-12(18(17)22)5-4-6-14(19)23-3/h4-8,10,20H,9H2,1-3H3
• InChIKey: QRBDPEJMKXGTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(1-hydroxy-5-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetate
• IUPAC Traditional name: isopropyl 2-[(1-hydroxy-5-methoxy-9-oxoxanthen-3-yl)oxy]acetate

Database IDs

• PubChem SID: 164269749
• PubChem CID: 6221835

CALCULATED PROPERTIES

• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.508468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3879504
• LogD (pH = 7.4): 3.3846502
• Log P: 3.3879926
• Molar Refractivity: 91.7447 cm^3
• Polarizability: 35.81484 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds