[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

• ChemBase ID: 129644
• Molecular Formular: C40H62O19
• Molecular Mass: 846.90888
• Monoisotopic Mass: 846.38852976
• SMILES: CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C(C)C
• InChI: InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
• InChIKey: UVGUPMLLGBCFEJ-SWTLDUCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• IUPAC Traditional name: sucrose acetate isobutyrate
• Synonyms: Sucrose acetoisobutyrate; Sucrose diacetate hexaisobutyrate; HSDB 5657; AI3-25354; E444; Sucrose acetate isobutyrate

Database IDs

• CAS Number: 27216-37-1
• EC Number: 204-771-6
• PubChem SID: 162223933
• PubChem CID: 31339
• Wikipedia Title: Sucrose_acetate_isobutyrate

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 6.461301
• LogD (pH = 7.4): 6.461301
• Log P: 6.461301
• Molar Refractivity: 197.1945 cm^3
• Polarizability: 81.56743 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false