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129579-58-4 | 3-Cyclohexen-1-one, 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]-, rel-
CAS No: 129579-58-4 Catalog No: AG000Z8Q MDL No:
Product Description
Catalog Number:
AG000Z8Q
Chemical Name:
3-Cyclohexen-1-one, 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]-, rel-
CAS Number:
129579-58-4
Molecular Formula:
C18H24O2
Molecular Weight:
272.3820
IUPAC Name:
4-[(3S,4R)-4-(4-hydroxyphenyl)hexan-3-yl]cyclohex-3-en-1-one
InChI:
InChI=1S/C18H24O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-7,9-10,17-19H,3-4,8,11-12H2,1-2H3/t17-,18+/m0/s1
InChI Key:
FQWBKFFNHFNQHT-ZWKOTPCHSA-N
SMILES:
CC[C@@H]([C@H](C1=CCC(=O)CC1)CC)c1ccc(cc1)O
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
272.178g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.388g/mol
Monoisotopic Mass:
272.178g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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