3-(2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methyl-3-oxo-3-(prop-2-yn-1-yloxy)propoxy)-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methyl-3-oxopropyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

• ChemBase ID: 141585
• Molecular Formular: C38H60O22
• Molecular Mass: 868.8698
• Monoisotopic Mass: 868.35762356
• 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)OCC#C
• Canonical SMILES: C#CCOC(=O)C(COC(=O)C(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)(COC(=O)C(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)C
• InChI: InChI=1S/C38H60O22/c1-9-10-54-29(51)36(6,19-59-30(52)37(7,21-55-25(47)32(2,11-39)12-40)22-56-26(48)33(3,13-41)14-42)20-60-31(53)38(8,23-57-27(49)34(4,15-43)16-44)24-58-28(50)35(5,17-45)18-46/h1,39-46H,10-24H2,2-8H3
• InChIKey: IBDJAKQCSBCQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methyl-3-oxo-3-(prop-2-yn-1-yloxy)propoxy)-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methyl-3-oxopropyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• IUPAC Traditional name: 3-(2-{[(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methylpropanoyl)oxy]methyl}-2-methyl-3-oxo-3-(prop-2-yn-1-yloxy)propoxy)-2-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}methyl)-2-methyl-3-oxopropyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• Synonyms: Dendron-G3-Acetylene-OH; Polyester-8-hydroxyl-1-acetylene bis-MPA dendron, generation 3; 聚酯-8-羟基-1-乙炔双-MPA 枝状物，3 代

Database IDs

• MDL Number: MFCD18426582
• PubChem SID: 162235819
• PubChem CID: 71310653

CALCULATED PROPERTIES

• Acid pKa: 13.910654
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): -2.5366573
• LogD (pH = 7.4): -2.5366576
• Log P: -2.5366573
• Molar Refractivity: 200.6646 cm^3
• Polarizability: 80.59445 Å^3
• Polar Surface Area: 345.94 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Description: hydroxyl surface groups
• Mol. Weight: generation 3
• Feature: focal point acetylene
• No. of surface groups: 8

DETAILS

Sigma Aldrich - 686646

General description
calculated mol. wt. 868.9
Other Notes
Bis-MPA = 2,2-Bis(hydroxyl-methyl)propionic acid
Packaging
250 mg in glass bottle
Legal Information
Manufactured by Polymer Factory Sweden AB.