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Home > Other Heterocycles > 80513-77-5
80513-77-5 | Bicyclo[2.2.1]heptan-2-one, 3-hydroxy-1,7,7-trimethyl-, (1S,3S,4R)-
CAS No: 80513-77-5 Catalog No: AG0052J0 MDL No:
Product Description
Catalog Number:
AG0052J0
Chemical Name:
Bicyclo[2.2.1]heptan-2-one, 3-hydroxy-1,7,7-trimethyl-, (1S,3S,4R)-
CAS Number:
80513-77-5
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
IUPAC Name:
(1S,3S,4R)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
InChI:
InChI=1S/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m0/s1
InChI Key:
AXMKZEOEXSKFJI-MHYGZLNHSA-N
SMILES:
O[C@@H]1C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
168.115g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.236g/mol
Monoisotopic Mass:
168.115g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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