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

• ChemBase ID: 200382
• Molecular Formular: C24H23ClO11S
• Molecular Mass: 554.95082
• Monoisotopic Mass: 554.06496024
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)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(Cl)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H23ClO11S/c1-10(26)32-9-16-20(33-11(2)27)21(34-12(3)28)22(35-13(4)29)24(36-16)37-23-17(25)18(30)14-7-5-6-8-15(14)19(23)31/h5-8,16,20-22,24H,9H2,1-4H3/t16-,20-,21+,22-,24+/m1/s1
• InChIKey: SUCRWNGJHHXAJQ-XVKUDFEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256292
• PubChem CID: 13831903

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2276368
• LogD (pH = 7.4): 1.2276368
• Log P: 1.2276368
• Molar Refractivity: 128.229 cm^3
• Polarizability: 50.90092 Å^3
• Polar Surface Area: 148.57 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds