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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 5-o-methyl-myo-inositol, 523-92-2, 1d-5-o-methyl-myo-inositol, O-methyl-scyllo-inositol, 1-o-methyl-scyllo-inositol, (1r,2s,4r,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol

Molecular Formula

C₇H₁₄O₆

Molecular Weight

194.18 g/mol

InChI Key

DSCFFEYYQKSRSV-MVWKSXLKSA-N

(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol is a natural product found in Podocarpus sellowii, Aristolochia gigantea, and other organisms with data available.

1 2D Structure

Sequoyitol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

2.1.2 InChI

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?

2.1.3 InChI Key

DSCFFEYYQKSRSV-MVWKSXLKSA-N

2.1.4 Canonical SMILES

COC1C(C(C(C(C1O)O)O)O)O

2.1.5 Isomeric SMILES

COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 5-o-methyl-myo-inositol

2.2.2 Depositor-Supplied Synonyms

1. 5-o-methyl-myo-inositol

2. 523-92-2

3. 1d-5-o-methyl-myo-inositol

4. O-methyl-scyllo-inositol

5. 1-o-methyl-scyllo-inositol

6. (1r,2s,4r,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol

7. 2-o-methyl-myo-inositol

8. (1r,2s,4r,5s)-6-methoxycyclohexane-1,2,3,4,5-pentaol

9. (1r,2s,3r,4r,5s,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol

10. Myo-inositol, 5-o-methyl-

11. Einecs 208-352-9

12. (1s,2r,4s,5r)-6-methoxycyclohexane-1,2,3,4,5-pentol

13. Bmse000740

14. Chembl460057

15. Schembl1059036

16. Schembl1888646

17. Schembl7155914

18. Chebi:15975

19. Chebi:179104

20. Dtxsid801313753

21. (+)-3-o-methyl-d-chiro-inositol

22. Hy-n2421

23. S9343

24. Akos006272498

25. Zinc100065712

26. Zinc100204147

27. Zinc216449101

28. Zinc255970085

29. Ccg-266528

30. Ac-32615

31. Cs-0022628

32. C03365

33. C05163

34. E80607

35. 523s922

36. Q27098326

37. 6a797581-ac95-4a84-9f74-c05e5465011a

38. (1r,2s,3r,4r,5s,6r)-6-methoxycyclohexane-1,2,3,4,5-pentaol

39. 7600-53-5

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄O₆
Molecular Weight	194.18 g/mol
XLogP3	-3.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	194.07903816 g/mol
Monoisotopic Mass	194.07903816 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	158
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1