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

• ChemBase ID: 182349
• Molecular Formular: C25H26O13
• Molecular Mass: 534.46614
• Monoisotopic Mass: 534.13734089
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC1=C(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H26O13/c1-11(26)33-10-17-20(34-12(2)27)23(35-13(3)28)24(36-14(4)29)25(37-17)38-22-19(31)16-9-7-6-8-15(16)18(30)21(22)32-5/h6-9,17,20,23-25H,10H2,1-5H3/t17-,20-,23+,24-,25+/m1/s1
• InChIKey: MYHWOMLVLUVZPH-VXGOFVBESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238259
• PubChem CID: 14410566

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.03319686
• LogD (pH = 7.4): 0.03319686
• Log P: 0.03319686
• Molar Refractivity: 123.8885 cm^3
• Polarizability: 49.205894 Å^3
• Polar Surface Area: 167.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds