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116425-29-7 | 1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)-, (1R,4aR,5R,8R,8aR)-
CAS No: 116425-29-7 Catalog No: AG000CHD MDL No:
Product Description
Catalog Number:
AG000CHD
Chemical Name:
1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)-, (1R,4aR,5R,8R,8aR)-
CAS Number:
116425-29-7
Molecular Formula:
C25H32O5
Molecular Weight:
412.5186
IUPAC Name:
methyl (1R,4aR,5R,8R,8aR)-8-benzoyloxy-4a-methyl-6-methylidene-5-(3-oxobutyl)-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
InChI:
InChI=1S/C25H32O5/c1-16-15-21(30-23(27)18-9-6-5-7-10-18)22-19(24(28)29-4)11-8-14-25(22,3)20(16)13-12-17(2)26/h5-7,9-10,19-22H,1,8,11-15H2,2-4H3/t19-,20-,21-,22+,25-/m1/s1
InChI Key:
SGSIASLSMOMYQB-QTXJXSEISA-N
SMILES:
CC(=O)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1
Properties
Complexity:
677
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
412.225g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.526g/mol
Monoisotopic Mass:
412.225g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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