OBM

4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Created:	2015-05-07
Last modified:	2016-05-04

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1 entries where OBM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	55
Aromatic Bond Count	18

2D diagram of OBM

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Chemical Component Summary
Name	4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(4-bromophenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₄ H₁₉ Br O₆ S
Molecular Weight	515.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)Br)(=O)=O)c5ccc(cc5)O)O
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)O
InChI	InChI	1.03	InChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	CUIVJALDVYFMBH-YZUZCNPQSA-N

Related Resource References

Resource Name	Reference
PubChem	118988347

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