[(2R,3S,4S,5R,6R)-6-amino-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 149653
• Molecular Formular: C26H45NO9
• Molecular Mass: 515.6368
• Monoisotopic Mass: 515.30943203
• SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C26H45NO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13,27H2,1-12H3/t14-,15+,16+,17-,18-/m1/s1
• InChIKey: IPRZVEFFDTWBGV-DISONHOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-amino-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-6-amino-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: 2,3,4,6-Tetra-O-pivaloyl-β-D-galactopyranosylamine; 2,3,4,6-四-O-特戊酰基-β-D-吡喃半乳糖胺

Database IDs

• CAS Number: 108342-87-6
• MDL Number: MFCD00153054
• Beilstein Number: 4611297
• PubChem SID: 162243816; 24866322
• PubChem CID: 7567026

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5623646
• LogD (pH = 7.4): 5.2568283
• Log P: 5.9232264
• Molar Refractivity: 128.9965 cm^3
• Polarizability: 53.26002 Å^3
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 92-95 °C(lit.)
• Optical Rotation: [α]20/D +10.4°, c = 2 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C26H45NO9

DETAILS

Sigma Aldrich - 420255

Packaging
1 g in glass bottle