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

• ChemBase ID: 183745
• Molecular Formular: C36H40O21
• Molecular Mass: 808.6902
• Monoisotopic Mass: 808.2062083
• SMILES: C1(C(C(C(OC1OC1C(C(C(OC1COC(=O)C)OC1=CC(=O)c2c(C1=O)cccc2O)OC(=O)C)OC(=O)C)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(C1OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H40O21/c1-14(37)47-12-25-29(49-16(3)39)31(50-17(4)40)34(53-20(7)43)36(56-25)57-30-26(13-48-15(2)38)55-35(33(52-19(6)42)32(30)51-18(5)41)54-24-11-23(45)27-21(28(24)46)9-8-10-22(27)44/h8-11,25-26,29-36,44H,12-13H2,1-7H3
• InChIKey: ZAYYDHWLJXZASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239655
• PubChem CID: 5152299

CALCULATED PROPERTIES

• Acid pKa: 9.3767605
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): 0.3379452
• LogD (pH = 7.4): 0.3334811
• Log P: 0.3380024
• Molar Refractivity: 179.0186 cm^3
• Polarizability: 72.680954 Å^3
• Polar Surface Area: 275.39 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds