[3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 184062
• Molecular Formular: C24H24O13
• Molecular Mass: 520.43956
• Monoisotopic Mass: 520.12169083
• SMILES: C1(C(C(C(OC1OC1=CC(=O)c2c(C1=O)cccc2O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(OC2=CC(=O)c3c(C2=O)cccc3O)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)19-14(20(17)31)6-5-7-15(19)29/h5-8,18,21-24,29H,9H2,1-4H3
• InChIKey: NDLVJKROXRAOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239972
• PubChem CID: 3739322

CALCULATED PROPERTIES

• Acid pKa: 9.3767605
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.7854046
• LogD (pH = 7.4): 0.78094107
• Log P: 0.78546184
• Molar Refractivity: 119.1508 cm^3
• Polarizability: 47.313595 Å^3
• Polar Surface Area: 178.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds