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1215767-71-7 | Benzoic acid, 4-[(1R)-1-[(R)-(4-chlorophenyl)hydroxyMethyl]butyl]-, 1,1-diMethylethyl ester
CAS No: 1215767-71-7 Catalog No: AG0015AU MDL No:
Product Description
Catalog Number:
AG0015AU
Chemical Name:
Benzoic acid, 4-[(1R)-1-[(R)-(4-chlorophenyl)hydroxyMethyl]butyl]-, 1,1-diMethylethyl ester
CAS Number:
1215767-71-7
Molecular Formula:
C22H27ClO3
Molecular Weight:
374.9010
IUPAC Name:
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
InChI:
InChI=1S/C22H27ClO3/c1-5-6-19(20(24)16-11-13-18(23)14-12-16)15-7-9-17(10-8-15)21(25)26-22(2,3)4/h7-14,19-20,24H,5-6H2,1-4H3/t19-,20+/m1/s1
InChI Key:
CGBLABISJYPMHT-UXHICEINSA-N
SMILES:
CCC[C@@H]([C@H](c1ccc(cc1)Cl)O)c1ccc(cc1)C(=O)OC(C)(C)C
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
374.165g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.905g/mol
Monoisotopic Mass:
374.165g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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