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Also known as: 85026-55-7, Rosin (chemical), (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(e)-3-phenylprop-2-enoxy]oxane-3,4,5-triol, Svs3gu8ay8, 69306-80-5, 3-phenyl-2-propenylbeta-d-glucopyranoside

Molecular Formula

C₁₅H₂₀O₆

Molecular Weight

296.31 g/mol

InChI Key

KHPCPRHQVVSZAH-GUNCLKARSA-N

FDA UNII

SVS3GU8AY8

rosin is a natural product found in Piper retrofractum, Rhodiola rosea, and other organisms with data available.

1 2D Structure

Rosin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1

2.1.3 InChI Key

KHPCPRHQVVSZAH-GUNCLKARSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

SVS3GU8AY8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Colophonium

2. Colophony

3. Pine Resin

4. Pine Tar Resin

5. Pitch Tar

2.3.2 Depositor-Supplied Synonyms

1. 85026-55-7

2. Rosin (chemical)

3. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(e)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

4. Svs3gu8ay8

5. 69306-80-5

6. 3-phenyl-2-propenylbeta-d-glucopyranoside

7. Beta-d-glucopyranoside,(2e)-3-phenyl-2-propenyl

8. Chinese Rosin W

9. Rosin X

10. Unii-svs3gu8ay8

11. Rosin (glycoside)

12. Beta-d-glucopyranoside, 3-phenyl-2-propenyl, (e)-

13. Chembl4175856

14. Rosin, >=95% (hplc)

15. Schembl15641934

16. Schembl15641935

17. Dtxsid60904535

18. Hy-n0508

19. Zinc4096342

20. 3-phenylallyl Beta-d-glucopyranoside

21. Mfcd23103373

22. Akos016009311

23. Rosin Soap (disproportionated) Solution

24. As-84060

25. 3-phenyl-2-propenyl Beta-d-glucopyranoside

26. Cs-0009048

27. N2694

28. Trans-cinnamyl .beta.-d-glucopyranoside

29. (e)-3-phenyl-2-propenyl Beta-d-glucopyranoside

30. (2e)-3-phenyl-2-propen-1-yl -d-glucopyranoside

31. 306p805

32. Beta-d-glucopyranoside, (2e)-3-phenyl-2-propenyl

33. Q-100859

34. Q15424776

35. (2e)-3-phenyl-2-propen-1-yl .beta.-d-glucopyranoside

36. .beta.-d-glucopyranoside, (2e)-3-phenyl-2-propenyl

37. .beta.-d-glucopyranoside, 3-phenyl-2-propenyl, (e)-

38. .beta.-d-glucopyranoside, (2e)-3-phenyl-2-propen-1-yl

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀O₆
Molecular Weight	296.31 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	296.12598835 g/mol
Monoisotopic Mass	296.12598835 g/mol
Topological Polar Surface Area	99.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	328
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Rosin

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