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Home > Other Heterocycles > 1331-87-9
1331-87-9 | Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, calcium salt, (1S)- (9CI)
CAS No: 1331-87-9 Catalog No: AG0014A6 MDL No:MFCD00168040
Product Description
Catalog Number:
AG0014A6
Chemical Name:
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, calcium salt, (1S)- (9CI)
CAS Number:
1331-87-9
Molecular Formula:
C20H30CaO8S2
Molecular Weight:
502.6554
MDL Number:
MFCD00168040
IUPAC Name:
calcium;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
InChI:
InChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2/t2*7-,10-;/m11./s1
InChI Key:
LWHOBNQPGHHZQX-REYDLGKFSA-L
SMILES:
O=C1CC2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.O=C1CC2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.[Ca+2]
EC Number:
215-564-5
UNII:
UC5B9F643N
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
502.101g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.65g/mol
Monoisotopic Mass:
502.101g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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