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1233219-43-6 | Cinchonan-9-ol, (8α,9R)-, (1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate (1:1)
CAS No: 1233219-43-6 Catalog No: AG000KC3 MDL No:MFCD28023827
Product Description
Catalog Number:
AG000KC3
Chemical Name:
Cinchonan-9-ol, (8α,9R)-, (1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate (1:1)
CAS Number:
1233219-43-6
Molecular Formula:
C26H30N2O5
Molecular Weight:
450.5268
MDL Number:
MFCD28023827
IUPAC Name:
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid
InChI:
InChI=1S/C19H22N2O.C7H8O4/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;8-6(9)4-1-3-2-5(4)7(10)11-3/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3-5H,1-2H2,(H,8,9)/t13-,14-,18-,19+;3-,4-,5-/m01/s1
InChI Key:
BDVKLMPZTGFPDI-CRZCYLAWSA-N
SMILES:
OC(=O)[C@@H]1C[C@@H]2C[C@H]1C(=O)O2.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
Properties
Complexity:
635
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
450.215g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
450.535g/mol
Monoisotopic Mass:
450.215g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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