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Home > Other Heterocycles > 75828-06-7
75828-06-7 | Bicyclo[2.2.1]heptan-2-ol, 2-ethynyl-1,7,7-trimethyl-, (1R,2S,4R)-
CAS No: 75828-06-7 Catalog No: AG005TYB MDL No:
Product Description
Catalog Number:
AG005TYB
Chemical Name:
Bicyclo[2.2.1]heptan-2-ol, 2-ethynyl-1,7,7-trimethyl-, (1R,2S,4R)-
CAS Number:
75828-06-7
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
(1R,2S,4R)-2-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
InChI:
InChI=1S/C12H18O/c1-5-12(13)8-9-6-7-11(12,4)10(9,2)3/h1,9,13H,6-8H2,2-4H3/t9-,11-,12-/m1/s1
InChI Key:
AXIWZGXZGAUBSU-YUSALJHKSA-N
SMILES:
C#C[C@@]1(O)C[C@@H]2C([C@@]1(C)CC2)(C)C
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
178.136g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.275g/mol
Monoisotopic Mass:
178.136g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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