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

• ChemBase ID: 195106
• Molecular Formular: C25H26O12S
• Molecular Mass: 550.53174
• Monoisotopic Mass: 550.11449727
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2O)C)S[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](SC2=C(C)C(=O)c3c(C2=O)cccc3O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H26O12S/c1-10-19(31)18-15(7-6-8-16(18)30)20(32)24(10)38-25-23(36-14(5)29)22(35-13(4)28)21(34-12(3)27)17(37-25)9-33-11(2)26/h6-8,17,21-23,25,30H,9H2,1-5H3/t17-,21-,22+,23-,25+/m1/s1
• InChIKey: GNJHNWWHVDYSPY-ZJHKXHAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251016
• PubChem CID: 16398495

CALCULATED PROPERTIES

• Acid pKa: 9.420519
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5806179
• LogD (pH = 7.4): 1.5765793
• Log P: 1.5806696
• Molar Refractivity: 129.7757 cm^3
• Polarizability: 51.465816 Å^3
• Polar Surface Area: 168.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds