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208192-14-7 | Acetic acid, 2-oxo-, (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester, hydrate (1:1)
CAS No: 208192-14-7 Catalog No: AG002JK3 MDL No:
Product Description
Catalog Number:
AG002JK3
Chemical Name:
Acetic acid, 2-oxo-, (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester, hydrate (1:1)
CAS Number:
208192-14-7
Molecular Formula:
C12H22O4
Molecular Weight:
230.3007
IUPAC Name:
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
InChI:
InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9?,10?/m1/s1
InChI Key:
BWZMJRSMHQDFIT-XNWIYYODSA-N
SMILES:
O=CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.O
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
230.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
230.304g/mol
Monoisotopic Mass:
230.152g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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