(3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-3-yl acetate

• ChemBase ID: 182488
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: C1(=CC(=O)c2c(C1=O)cccc2)O[C@H]1[C@@H]([C@H]([C@@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC1=CC(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H20O10/c1-10(22)28-17-9-27-21(20(30-12(3)24)19(17)29-11(2)23)31-16-8-15(25)13-6-4-5-7-14(13)18(16)26/h4-8,17,19-21H,9H2,1-3H3/t17-,19-,20+,21-/m0/s1
• InChIKey: PBVBOLVTNHFTRS-WJMWBRGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238398
• PubChem CID: 16395464

CALCULATED PROPERTIES

• Acid pKa: 12.029407
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.62823653
• LogD (pH = 7.4): 0.6282269
• Log P: 0.6282367
• Molar Refractivity: 102.0559 cm^3
• Polarizability: 40.271923 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds