[(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate

• ChemBase ID: 141928
• Molecular Formular: C22H19Cl4NO11
• Molecular Mass: 615.19836
• Monoisotopic Mass: 612.97122115
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)N1C(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)C1=O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3/t10-,17-,18-,19-,22?/m1/s1
• InChIKey: PAJWAARTNUUTKR-XCRQVKOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• Synonyms: 2-Deoxy-2-(tetrachlorophthalimido)-D-glucopyranose 1,3,4,6-tetraacetate; 2-脱氧-2-(四氯苯二甲酰亚胺基)-D-吡喃葡萄糖 1,3,4,6-四乙酸盐

Database IDs

• CAS Number: 174356-26-4
• MDL Number: MFCD05664201
• PubChem SID: 24873715; 162236161
• PubChem CID: 11006612

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6838174
• LogD (pH = 7.4): 2.6838174
• Log P: 2.6838174
• Molar Refractivity: 127.6988 cm^3
• Polarizability: 51.33243 Å^3
• Polar Surface Area: 151.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +90, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H19Cl4NO11

DETAILS

Sigma Aldrich - 513814

Packaging
500 mg in glass bottle