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130669-72-6 | 1,3-Benzodioxole-4,5-diol, 7-bromo-3a,4,5,7a-tetrahydro-2,2-dimethyl-, (3aS,4R,5R,7aS)-
CAS No: 130669-72-6 Catalog No: AG000URZ MDL No:
Product Description
Catalog Number:
AG000URZ
Chemical Name:
1,3-Benzodioxole-4,5-diol, 7-bromo-3a,4,5,7a-tetrahydro-2,2-dimethyl-, (3aS,4R,5R,7aS)-
CAS Number:
130669-72-6
Molecular Formula:
C9H13BrO4
Molecular Weight:
265.1011
IUPAC Name:
(3aS,4R,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
InChI:
InChI=1S/C9H13BrO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m1/s1
InChI Key:
UGCLVZMHFRQWFL-XUTVFYLZSA-N
SMILES:
O[C@@H]1C=C(Br)[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
264g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
265.103g/mol
Monoisotopic Mass:
264g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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