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115783-38-5 | 1-Naphthalenepropanoic acid, 5-carboxy-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a-trimethyl-, (1S,2R,4aR,8aR)-
CAS No: 115783-38-5 Catalog No: AG000GUH MDL No:
Product Description
Catalog Number:
AG000GUH
Chemical Name:
1-Naphthalenepropanoic acid, 5-carboxy-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a-trimethyl-, (1S,2R,4aR,8aR)-
CAS Number:
115783-38-5
Molecular Formula:
C17H26O4
Molecular Weight:
294.3859
IUPAC Name:
5-(2-carboxyethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
InChI:
InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21)
InChI Key:
FCJKOBAGJCMBSO-UHFFFAOYSA-N
SMILES:
OC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.183g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.391g/mol
Monoisotopic Mass:
294.183g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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