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

• ChemBase ID: 127773
• Molecular Formular: C56H108O30
• Molecular Mass: 1261.43872
• Monoisotopic Mass: 1260.69254206
• SMILES: CC(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COCC(C)O)O[C@H]([C@@H]([C@H]1OCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O.COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC)O[C@H]([C@@H]([C@H]1OC)OC)OC)OC)OC)OC
• Canonical SMILES: CC(CO[C@H]1[C@H](O[C@@H]2O[C@H](COCC(O)C)[C@H]([C@@H]([C@H]2OCC(O)C)OCC(O)C)OCC(O)C)[C@@H](COCC(O)C)O[C@H]([C@@H]1OCC(O)C)OCC(O)C)O.COC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC)O[C@H]([C@@H]([C@H]2OC)OC)OC)[C@@H]([C@H]([C@@H]1OC)OC)OC
• InChI: InChI=1S/C36H70O19.C20H38O11/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;1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h19-44H,9-18H2,1-8H3;11-20H,9-10H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+;11-,12-,13-,14-,15+,16+,17-,18-,19-,20+/m11/s1
• InChIKey: PUSNGFYSTWMJSK-GSZQVNRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane; 1-{[(2R,3R,4S,5R,6R)-3,4-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}propan-2-ol; (2R,3R,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane; 1-{[(2R,3R,4S,5R,6R)-2,3-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}propan-2-ol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane; 1-{[(2R,3R,4S,5R,6R)-3,4-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}propan-2-ol; (2R,3R,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane; 1-{[(2R,3R,4S,5R,6R)-2,3-bis(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxypropoxy)-6-[(2-hydroxypropoxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}propan-2-ol
• Synonyms: Methocel; Hydroxypropyl methylcellulose; Hydroxypropyl methylcellulose; hydroxypropyl methyl cellulose; HPMC; E464; Hypromellose; 羟丙基甲基纤维素

Database IDs

• CAS Number: 9004-65-3
• MDL Number: MFCD00131360
• Merck Index: 144842
• PubChem SID: 162222091
• PubChem CID: 57503849
• Chemspider ID: 21241863
• Unique Ingredient Identifier: 36SFW2JZ0W
• Wikipedia Title: Hypromellose

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: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 是