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116425-28-6 | 1-Naphthalenecarboxylic acid, 8-(benzoyloxy)-5-(3-formyl-3-buten-1-yl)decahydro-1,4a-dimethyl-6-methylene-, (1R,4aR,5R,8R,8aR)-
CAS No: 116425-28-6 Catalog No: AG000CHE MDL No:
Product Description
Catalog Number:
AG000CHE
Chemical Name:
1-Naphthalenecarboxylic acid, 8-(benzoyloxy)-5-(3-formyl-3-buten-1-yl)decahydro-1,4a-dimethyl-6-methylene-, (1R,4aR,5R,8R,8aR)-
CAS Number:
116425-28-6
Molecular Formula:
C26H32O5
Molecular Weight:
424.5293
IUPAC Name:
methyl (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
InChI:
InChI=1S/C26H32O5/c1-17(16-27)12-13-21-18(2)15-22(31-24(28)19-9-6-5-7-10-19)23-20(25(29)30-4)11-8-14-26(21,23)3/h5-7,9-10,16,20-23H,1-2,8,11-15H2,3-4H3/t20-,21-,22-,23+,26-/m1/s1
InChI Key:
NGHSDDKIMCCYAA-FWJYYSRWSA-N
SMILES:
O=CC(=C)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:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
424.225g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.537g/mol
Monoisotopic Mass:
424.225g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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