Alpha-Arbutin

Synopsis, Chemistry

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Also known as: 84380-01-8, 4-hydroxyphenyl a-d-glucopyranoside, Alpha arbutin, 4-hydroxyphenyl alpha-d-glucopyranoside, (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol, Alpha-d-glucopyranoside, 4-hydroxyphenyl

Molecular Formula

C₁₂H₁₆O₇

Molecular Weight

272.25 g/mol

InChI Key

BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

FDA UNII

72VUP07IT5

-arbutin is a natural product found in Rhodiola chrysanthemifolia, Rhodiola sacra, and other organisms with data available.

1 2D Structure

Alpha-Arbutin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

2.1.3 InChI Key

BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

72VUP07IT5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 84380-01-8

2. 4-hydroxyphenyl A-d-glucopyranoside

3. Alpha Arbutin

4. 4-hydroxyphenyl Alpha-d-glucopyranoside

5. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

6. Alpha-d-glucopyranoside, 4-hydroxyphenyl

7. 72vup07it5

8. Chebi:29710

9. Pubchem16460

10. Ac1l4kbi

11. 4-hydroxyphenyl-alpha-d-glucopyranoside

12. Unii-72vup07it5

13. Alpha-arbutoside

14. A-arbutin

15. Mfcd09838262

16. I+/--arbutin

17. Oristar Aat

18. .alpha.-arbutin

19. Alpha-arbutin [inci]

20. Schembl435261

21. Chembl226495

22. Alpha-arbutin [who-dd]

23. 4-hydroxyphenyl-d-lucopyranoside

24. F Inverted Question Mark-arbutin

25. Dtxsid20233358

26. Alpha-arbutin, Analytical Standard

27. Amy22497

28. Hy-n3002

29. Zinc4102324

30. A-d-glucopyranoside, 4-hydroxyphenyl

31. S5112

32. Akos015905235

33. Ccg-267174

34. Db14109

35. N-cyclopropyl-n-hydroxyguanidine

36. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydro-2h-pyran-3,4,5-triol

37. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol

38. Ac-34884

39. As-15466

40. Cs-0022901

41. P-hydroxyphenyl-.alpha.-d-glucopyranoside

42. 4-hydroxyphenyl-.alpha.-d-glucopyranoside

43. A840768

44. W-203913

45. Q27110235

46. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol;alpha-arbutin

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₇
Molecular Weight	272.25 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	272.08960285 g/mol
Monoisotopic Mass	272.08960285 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	279
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1