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77956-93-5 | (4S,6R)-4-methylamino-2-oxabicyclo[5.4.0]undeca-7,9,11-trien-6-ol hydrochloride
CAS No: 77956-93-5 Catalog No: AG0055JV MDL No:
Product Description
Catalog Number:
AG0055JV
Chemical Name:
(4S,6R)-4-methylamino-2-oxabicyclo[5.4.0]undeca-7,9,11-trien-6-ol hydrochloride
CAS Number:
77956-93-5
Molecular Formula:
C11H16ClNO2
Molecular Weight:
229.7032
IUPAC Name:
(3S,5R)-3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol;hydrochloride
InChI:
InChI=1S/C11H15NO2.ClH/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8;/h2-5,8,10,12-13H,6-7H2,1H3;1H/t8-,10+;/m0./s1
InChI Key:
WCDHGUIVSKAJDW-KXNXZCPBSA-N
SMILES:
CN[C@@H]1COc2c([C@@H](C1)O)cccc2.Cl
EC Number:
278-801-1
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
229.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
229.704g/mol
Monoisotopic Mass:
229.087g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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