[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 182415
• Molecular Formular: C25H24Cl2O14
• Molecular Mass: 619.35566
• Monoisotopic Mass: 618.05431081
• SMILES: C1(=C(C(=O)c2c(C1=O)c(c(c(c2O)Cl)Cl)O)C)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: CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3c(C2=O)c(O)c(c(c3O)Cl)Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H24Cl2O14/c1-7-17(32)13-14(19(34)16(27)15(26)18(13)33)20(35)21(7)41-25-24(39-11(5)31)23(38-10(4)30)22(37-9(3)29)12(40-25)6-36-8(2)28/h12,22-25,33-34H,6H2,1-5H3/t12-,22-,23+,24-,25+/m1/s1
• InChIKey: KDAKZYMFENBLJN-KTVRTFKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(6,7-dichloro-5,8-dihydroxy-3-methyl-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-[(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164238325
• PubChem CID: 15329052

CALCULATED PROPERTIES

• Acid pKa: 7.58814
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 2.7320364
• LogD (pH = 7.4): 2.5189009
• Log P: 2.7355363
• Molar Refractivity: 135.0984 cm^3
• Polarizability: 53.826588 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds