1-{[(5R)-2,3-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}propan-2-ol

• ChemBase ID: 303714
• Molecular Formular: C36H70O19
• Molecular Mass: 806.9296
• Monoisotopic Mass: 806.45113002
• SMILES: CC(COCC1[C@H](C(C(C(O1)OCC(C)O)OCC(C)O)OCC(C)O)O[C@H]1C(C(C(C(O1)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O
• Canonical SMILES: CC(COC1[C@H](O[C@@H]2OC(COCC(O)C)C(C(C2OCC(O)C)OCC(O)C)OCC(O)C)C(COCC(O)C)OC(C1OCC(O)C)OCC(O)C)O
• InChI: InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36+/m1/s1
• InChIKey: DFJVHKAPIXJTSC-GSOJCUEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5R)-2,3-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}propan-2-ol
• IUPAC Traditional name: 1-{[(5R)-2,3-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}propan-2-ol
• Synonyms: Hydroxypropyl cellulose, M.W. 100,000; 羟丙基纤维素, M.W. 100,000

Database IDs

• CAS Number: 9004-64-2
• MDL Number: MFCD00132688
• Merck Index: 144841

CALCULATED PROPERTIES

• Acid pKa: 13.94909
• H Acceptors: 19
• H Donor: 8
• LogD (pH = 5.5): -1.7465787
• LogD (pH = 7.4): -1.7465788
• Log P: -1.7465787
• Molar Refractivity: 192.0351 cm^3
• Polarizability: 78.56899 Å^3
• Polar Surface Area: 263.37 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in polar organic solvents, in water at room temperature
• Apperance: Powder

Safety Information

• TSCA Listed: 是