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176019-19-5 | Tricyclo[2.2.1.02,6]heptane-3-carboxylic acid, 5-oxo-, methyl ester, (1S,2R,3R,4R,6S)-
CAS No: 176019-19-5 Catalog No: AG0021DL MDL No:MFCD28023496
Product Description
Catalog Number:
AG0021DL
Chemical Name:
Tricyclo[2.2.1.02,6]heptane-3-carboxylic acid, 5-oxo-, methyl ester, (1S,2R,3R,4R,6S)-
CAS Number:
176019-19-5
Molecular Formula:
C9H10O3
Molecular Weight:
166.1739
MDL Number:
MFCD28023496
IUPAC Name:
methyl (1S,2R,3R,4R,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
InChI:
InChI=1S/C9H10O3/c1-12-9(11)7-4-2-3-5(7)6(3)8(4)10/h3-7H,2H2,1H3/t3-,4+,5+,6-,7-/m0/s1
InChI Key:
JSISJOWGBCKCEN-XUVCUMPTSA-N
SMILES:
COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1[C@H]3C2=O
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
166.063g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.176g/mol
Monoisotopic Mass:
166.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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