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102396-21-4 | 1(3H)-Isobenzofuranone, 4-acetyl-3-(acetyloxy)-5-[(1S)-1,3,3-trimethylcyclohexyl]-, (3S)-
CAS No: 102396-21-4 Catalog No: AG0007CD MDL No:
Product Description
Catalog Number:
AG0007CD
Chemical Name:
1(3H)-Isobenzofuranone, 4-acetyl-3-(acetyloxy)-5-[(1S)-1,3,3-trimethylcyclohexyl]-, (3S)-
CAS Number:
102396-21-4
Molecular Formula:
C21H26O5
Molecular Weight:
358.4281
IUPAC Name:
[(1S)-7-acetyl-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-1-yl] acetate
InChI:
InChI=1S/C21H26O5/c1-12(22)16-15(21(5)10-6-9-20(3,4)11-21)8-7-14-17(16)19(25-13(2)23)26-18(14)24/h7-8,19H,6,9-11H2,1-5H3/t19-,21-/m0/s1
InChI Key:
OMNZZWDXPDXHHJ-FPOVZHCZSA-N
SMILES:
CC(=O)O[C@H]1OC(=O)c2c1c(C(=O)C)c(cc2)[C@@]1(C)CCCC(C1)(C)C
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
358.178g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.434g/mol
Monoisotopic Mass:
358.178g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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