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147362-51-4 | 2H-3,9a-Methano-1-benzoxepin-9-carboxylic acid, octahydro-2,2,5a-trimethyl-, (3R,5aS,9S,9aS)-
CAS No: 147362-51-4 Catalog No: AG001EU7 MDL No:
Product Description
Catalog Number:
AG001EU7
Chemical Name:
2H-3,9a-Methano-1-benzoxepin-9-carboxylic acid, octahydro-2,2,5a-trimethyl-, (3R,5aS,9S,9aS)-
CAS Number:
147362-51-4
Molecular Formula:
C15H24O3
Molecular Weight:
252.3493
IUPAC Name:
(1S,2S,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
InChI:
InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14+,15+/m1/s1
InChI Key:
FBCQEKXQPBVBAL-FIXIBIHLSA-N
SMILES:
OC(=O)[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
252.173g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.354g/mol
Monoisotopic Mass:
252.173g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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