Sucrose Acetate Isobutyrate

Synopsis, Chemistry

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Also known as: Saib, Sucrose acetoisobutyrate, Saccharose acetate isobutyrate, Saib 100s, Sucrose di(acetate) hexaisobutyrate, H5ki1c3ytv

Molecular Formula

C₄₀H₆₂O₁₉

Molecular Weight

846.9 g/mol

InChI Key

UVGUPMLLGBCFEJ-SWTLDUCYSA-N

FDA UNII

H5KI1C3YTV

1 2D Structure

Sucrose Acetate Isobutyrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

2.1.2 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

2.1.3 InChI Key

UVGUPMLLGBCFEJ-SWTLDUCYSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)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

2.1.5 Isomeric SMILES

CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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

2.2 Other Identifiers

2.2.1 UNII

H5KI1C3YTV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sucrose Acetate Isobutyrate

2.3.2 Depositor-Supplied Synonyms

1. Saib

2. Sucrose Acetoisobutyrate

3. Saccharose Acetate Isobutyrate

4. Saib 100s

5. Sucrose Di(acetate) Hexaisobutyrate

6. H5ki1c3ytv

7. Isobutyric Acid, Hexaester With Sucrose Diacetate

8. [(2r,3r,4s,5s)-5-(acetyloxymethyl)-5-[(2r,3r,4s,5r,6r)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

9. Hsdb 5657

10. Ai3-25354

11. Einecs 204-771-6

12. E444

13. Unii-h5ki1c3ytv

14. Sucrose Acetate Isobutylate

15. Sucrose Acetate Isobutanoate

16. Schembl591902

17. Ccris 8550

18. Ins No.444

19. Ins-444

20. Chebi:177717

21. Sucrose Acetate 2-methylpropanoate

22. Zinc95619610

23. Akos015896890

24. Sucrose Diacetate Hexaisobutyrate, 8ci

25. Sucrose Acetate Isobutyrate [fcc]

26. 6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-beta-d-fructofuranosyl Alpha-d-glucopyranoside 6-acetate 2,3,4-tris(2-methylpropanoate)

27. Alpha-d-glucopyranoside, 6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-beta-d-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylpropanoate)

28. Sucrose Acetate Isobutyrate [hsdb]

29. Sucrose Acetate Isobutyrate [inci]

30. E-444

31. Ec 204-771-6

32. A805511

33. Q410537

34. Sucrose Diacetate Hexaisobutyrate [usp-rs]

35. W-202148

36. Isobutyric Acid, Hexaester With Sucrose Diacetate (8ci)

37. .alpha.-d-glucopyranoside,6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-.beta.-d-fructofuranosyl,6-acetate2,3,4-tris(2-methylpropanoate)

38. [(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

39. 1-o-acetyl-3,4,6-tri-o-isobutyryl-beta-d-fructofuranosyl 6-o-acetyl-2,3,4-tri-o-isobutyryl-alpha-d-glucopyranoside

40. 1-o-acetyl-3,4,6-tris-o-(2-methylpropanoyl)-beta-d-fructofuranosyl 6-o-acetyl-2,3,4-tris-o-(2-methylpropanoyl)-alpha-d-glucopyranoside

41. 2-methylpropanoic Acid [(2r,3r,4s,5s)-5-(acetyloxymethyl)-5-[[(2r,3r,4s,5r,6r)-6-(acetyloxymethyl)-3,4,5-tris(2-methyl-1-oxopropoxy)-2-oxanyl]oxy]-3,4-bis(2-methyl-1-oxopropoxy)-2-oxolanyl]methyl Ester

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₂O₁₉
Molecular Weight	846.9 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	27
Exact Mass	846.38852974 g/mol
Monoisotopic Mass	846.38852974 g/mol
Topological Polar Surface Area	238 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1