3-[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]-2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methylpropanoic acid

• ChemBase ID: 140869
• Molecular Formular: C35H58O22
• Molecular Mass: 830.82182
• Monoisotopic Mass: 830.3419735
• SMILES: CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)C(=O)O
• Canonical SMILES: OCC(C(=O)OCC(C(=O)OCC(C(=O)O)(COC(=O)C(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)C)(COC(=O)C(CO)(CO)C)C)(CO)C
• InChI: InChI=1S/C35H58O22/c1-29(8-36,9-37)23(46)54-18-34(6,19-55-24(47)30(2,10-38)11-39)27(50)52-16-33(5,22(44)45)17-53-28(51)35(7,20-56-25(48)31(3,12-40)13-41)21-57-26(49)32(4,14-42)15-43/h36-43H,8-21H2,1-7H3,(H,44,45)
• InChIKey: CSKGZAJBJPVHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]-2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methylpropanoic acid
• IUPAC Traditional name: 3-[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]-2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methylpropanoic acid
• Synonyms: Dendron-G3-Carboxyl-OH; Polyester-8-hydroxyl-1-carboxyl bis-MPA dendron, generation 3; 聚酯-8-羟基-1-羧基双-MPA 枝状物，3 代

Database IDs

• PubChem SID: 162235107
• PubChem CID: 71310540

CALCULATED PROPERTIES

• Acid pKa: 3.4861565
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -4.915614
• LogD (pH = 7.4): -6.290108
• Log P: -2.9106345
• Molar Refractivity: 188.3153 cm^3
• Polarizability: 75.99057 Å^3
• Polar Surface Area: 356.94 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder (lyophilized)
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%
• Description: hydroxyl surface groups
• Mol. Weight: generation 3
• Feature: focal point carboxylic acid
• No. of surface groups: 8
• Empirical Formula (Hill Notation): C35H58O22

DETAILS

Sigma Aldrich - 686670

Application
Manufactured by Polymer Factory Sweden AB.
General description
Soluble in a variety of polar solvents, such as DMF, methanol, and water.
calculated mol. wt. 831
Other Notes
Bis-MPA = 2,2-Bis(hydroxyl-methyl)propionic acid
Packaging
250 mg in glass bottle