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18908-45-7 | 2H-Azepin-2-one, hexahydro-3,4,5,6-tetrahydroxy-, (3R,4S,5S,6R)-
CAS No: 18908-45-7 Catalog No: AG002HU8 MDL No:
Product Description
Catalog Number:
AG002HU8
Chemical Name:
2H-Azepin-2-one, hexahydro-3,4,5,6-tetrahydroxy-, (3R,4S,5S,6R)-
CAS Number:
18908-45-7
Molecular Formula:
C6H11NO5
Molecular Weight:
177.1552
IUPAC Name:
(3R,4S,5S,6R)-3,4,5,6-tetrahydroxyazepan-2-one
InChI:
InChI=1S/C6H11NO5/c8-2-1-7-6(12)5(11)4(10)3(2)9/h2-5,8-11H,1H2,(H,7,12)/t2-,3+,4+,5-/m1/s1
InChI Key:
REUKDNVLJSOKNV-MGCNEYSASA-N
SMILES:
O[C@@H]1CNC(=O)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
177.064g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
177.156g/mol
Monoisotopic Mass:
177.064g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.2
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