methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxo-9H-xanthen-1-yl}oxy)propanoate

• ChemBase ID: 210002
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: c12c(=O)c3c(oc1cc(cc2OC(C(=O)OC)C)OC(C(=O)OC)C)cccc3
• Canonical SMILES: COC(=O)C(Oc1cc(OC(C(=O)OC)C)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C21H20O8/c1-11(20(23)25-3)27-13-9-16(28-12(2)21(24)26-4)18-17(10-13)29-15-8-6-5-7-14(15)19(18)22/h5-12H,1-4H3
• InChIKey: RETDYBOPJHDCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxo-9H-xanthen-1-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxoxanthen-1-yl}oxy)propanoate

Database IDs

• PubChem SID: 164265912
• PubChem CID: 4836136

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0295808
• LogD (pH = 7.4): 3.0295808
• Log P: 3.0295808
• Molar Refractivity: 100.4379 cm^3
• Polarizability: 39.678425 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds