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

• ChemBase ID: 138184
• Molecular Formular: C31H52O11
• Molecular Mass: 600.73798
• Monoisotopic Mass: 600.35096248
• SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)O[C@H]1[C@@H](COC(=O)C(C)(C)C)OC([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/C31H52O11/c1-27(2,3)22(32)37-16-17-18(39-23(33)28(4,5)6)19(40-24(34)29(7,8)9)20(41-25(35)30(10,11)12)21(38-17)42-26(36)31(13,14)15/h17-21H,16H2,1-15H3/t17-,18+,19+,20-,21?/m1/s1
• InChIKey: PLXCBOJERHYNCS-IRWSCCLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrakis[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [(2R,3S,4S,5R)-3,4,5,6-tetrakis[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: D-Galactose pentapivalate; β-D-Galactose pentapivalate; D-半乳糖五新戊酸酯; β-D-半乳糖五新戊酸酯

Database IDs

• CAS Number: 108342-85-4; 118711-42-5
• MDL Number: MFCD06411694
• PubChem SID: 162232442; 24882488
• PubChem CID: 11284859

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.27077
• LogD (pH = 7.4): 8.27077
• Log P: 8.27077
• Molar Refractivity: 150.1929 cm^3
• Polarizability: 61.73434 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +2.0°, c = 1 in diethyl ether

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C31H52O11

DETAILS

Sigma Aldrich - 632473

Packaging
5 g in glass bottle