1,3-Adamantanediol

Synopsis, Chemistry

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Also known as: 5001-18-3, 1,3-dihydroxyadamantane, Adamantane-1,3-diol, Tricyclo[3.3.1.13,7]decane-1,3-diol, Tricyclo[3.3.1.1~3,7~]decane-1,3-diol, Mfcd00154013

Molecular Formula

C₁₀H₁₆O₂

Molecular Weight

168.23 g/mol

InChI Key

MOLCWHCSXCKHAP-UHFFFAOYSA-N

1 2D Structure

1,3-Adamantanediol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

adamantane-1,3-diol

2.1.2 InChI

InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

2.1.3 InChI Key

MOLCWHCSXCKHAP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CC3(CC1CC(C2)(C3)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5001-18-3

2. 1,3-dihydroxyadamantane

3. Adamantane-1,3-diol

4. Tricyclo[3.3.1.13,7]decane-1,3-diol

5. Tricyclo[3.3.1.1~3,7~]decane-1,3-diol

6. Mfcd00154013

7. 1,3-adamantandiol

8. 1,3-dihydroxyadamanatane

9. Adamantan-1,3-diol

10. 1,3-adamantane Diol

11. 1,3-adamantane-diol

12. 1,3-diol-adamantane

13. 1,3-adamantanediol #

14. 1, 3-dihydroxyadamantane

15. 1,3-dihydroxyadamantane.

16. Oprea1_509718

17. Schembl424418

18. Schembl14791285

19. Schembl15467155

20. Schembl15858211

21. Schembl16361440

22. Dtxsid30198181

23. Zinc162333

24. Adamantane-1,2-diol;adamantanediol

25. Act02850

26. Albb-013814

27. Amy11158

28. Bcp33308

29. Bbl012286

30. Stk803145

31. Akos001483023

32. Akos016034998

33. Akos037643343

34. Cs-w001580

35. (1s,3s,5s,7s)-adamantane-1,3-diol

36. 1,3-adamantanediol;adamantane-1,3-diol

37. 1,3-adamantanediol, >=99.0% (gc)

38. As-14625

39. Ds-13497

40. Sy030302

41. Ft-0606540

42. O10344

43. Acyclovir, Antibiotic For Culture Media Use Only

44. 001a183

45. A827931

46. Sr-01000396850

47. Q-200592

48. Sr-01000396850-1

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆O₂
Molecular Weight	168.23 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	168.115029749 g/mol
Monoisotopic Mass	168.115029749 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1