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122398-17-8 | Butanoic acid, 2,3-dihydroxy-2-methyl-, 1,2,3,4,4a,5,6,8a-octahydro-7-(1-hydroperoxy-1-methylethyl)-1-hydroxy-1,4a-dimethyl-6-oxo-2-naphthalenyl ester (9CI)
CAS No: 122398-17-8 Catalog No: AG00176E MDL No:
Product Description
Catalog Number:
AG00176E
Chemical Name:
Butanoic acid, 2,3-dihydroxy-2-methyl-, 1,2,3,4,4a,5,6,8a-octahydro-7-(1-hydroperoxy-1-methylethyl)-1-hydroxy-1,4a-dimethyl-6-oxo-2-naphthalenyl ester (9CI)
CAS Number:
122398-17-8
Molecular Formula:
C20H32O8
Molecular Weight:
400.4633
IUPAC Name:
[7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] 2,3-dihydroxy-2-methylbutanoate
InChI:
InChI=1S/C20H32O8/c1-11(21)19(5,24)16(23)27-15-7-8-18(4)10-13(22)12(17(2,3)28-26)9-14(18)20(15,6)25/h9,11,14-15,21,24-26H,7-8,10H2,1-6H3
InChI Key:
MLLOCJWECGZDNQ-UHFFFAOYSA-N
SMILES:
OOC(C1=CC2C(CC1=O)(C)CCC(C2(C)O)OC(=O)C(C(O)C)(O)C)(C)C
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.21g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
400.468g/mol
Monoisotopic Mass:
400.21g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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