(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-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}butan-2-ol

• ChemBase ID: 138819
• Molecular Formular: C64H124O30
• Molecular Mass: 1373.65136
• Monoisotopic Mass: 1372.81774257
• SMILES: CCC(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC(CC)O)OCC(CC)O)OCC(CC)O)COCC(CC)O)OCC(CC)O)OCC(CC)O)OCC(CC)O)O.COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)OC)COC)OC)OC)OC
• Canonical SMILES: CCC(CO[C@H]1[C@H](O[C@@H]2O[C@H](COCC(CC)O)[C@H]([C@@H]([C@H]2OCC(CC)O)OCC(CC)O)OCC(CC)O)[C@@H](COCC(CC)O)O[C@H]([C@@H]1OCC(CC)O)OCC(CC)O)O.COC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC)[C@H]([C@@H]([C@H]1OC)OC)OC)OC)OC
• InChI: InChI=1S/C44H86O19.C20H38O11/c1-9-27(45)17-53-25-35-37(55-19-29(47)11-3)39(56-20-30(48)12-4)42(59-23-33(51)15-7)44(62-35)63-38-36(26-54-18-28(46)10-2)61-43(60-24-34(52)16-8)41(58-22-32(50)14-6)40(38)57-21-31(49)13-5;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/h27-52H,9-26H2,1-8H3;11-20H,9-10H2,1-8H3/t27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+;11-,12-,13-,14-,15+,16+,17-,18-,19-,20+/m11/s1
• InChIKey: RPZANUYHRMRTTE-XLDYGNGTSA-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-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}butan-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-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(2-hydroxybutoxy)-6-[(2-hydroxybutoxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}butan-2-ol
• Synonyms: Hydroxybutyl methyl cellulose; 羟丁基甲基纤维素

Database IDs

• CAS Number: 9041-56-9
• PubChem SID: 162233070
• PubChem CID: 2724070

CALCULATED PROPERTIES

• Acid pKa: 13.57267
• H Acceptors: 19
• H Donor: 8
• LogD (pH = 5.5): 2.4336004
• LogD (pH = 7.4): 2.4336002
• Log P: 2.4336004
• Molar Refractivity: 228.2271 cm^3
• Polarizability: 93.164116 Å^3
• Polar Surface Area: 263.37 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Viscosity: 14,000 cP(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Extent of Labeling: 3.5% hydroxybutyl
• Mol. Weight: average Mn ~120,000
• Empirical Formula (Hill Notation): C64H124O30