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111969-64-3 | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2,2-dihydroxyacetate
CAS No: 111969-64-3 Catalog No: AG003BHF MDL No:MFCD03788281
Product Description
Catalog Number:
AG003BHF
Chemical Name:
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2,2-dihydroxyacetate
CAS Number:
111969-64-3
Molecular Formula:
C12H22O4
Molecular Weight:
230.3007
MDL Number:
MFCD03788281
IUPAC Name:
[(1R,2S,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-KXUCPTDWSA-N
SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)O)C(C)C
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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