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114847-05-1 | 5H-Benzocyclohepten-5-one, decahydro-, (4aR,9aR)-rel-
CAS No: 114847-05-1 Catalog No: AG000FCI MDL No:
Product Description
Catalog Number:
AG000FCI
Chemical Name:
5H-Benzocyclohepten-5-one, decahydro-, (4aR,9aR)-rel-
CAS Number:
114847-05-1
Molecular Formula:
C11H18O
Molecular Weight:
166.2600
IUPAC Name:
(4aR,9aR)-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-one
InChI:
InChI=1S/C11H18O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h9-10H,1-8H2/t9-,10-/m1/s1
InChI Key:
VXKGUFHXCQYSLH-NXEZZACHSA-N
SMILES:
O=C1CCCC[C@@H]2[C@H]1CCCC2
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
166.136g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.264g/mol
Monoisotopic Mass:
166.136g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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