OBH

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

Created:	2015-05-05
Last modified:	2020-06-01

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2 entries where OBH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	57
Aromatic Bond Count	12

2D diagram of OBH

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Chemical Component Summary
Name	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	cyclohexa-2,5-dien-1-yl (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₄ H₂₂ O₆ S
Molecular Weight	438.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(=O)OC5C=CCC=C5
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)OC4C=CCC=C4)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)OC4C=CCC=C4)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)OC4C=CCC=C4)c5ccc(cc5)O)O
InChI	InChI	1.03	InChI=1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	BDNHEHZCMDJALX-YZUZCNPQSA-N

Related Resource References

Resource Name	Reference
PubChem	137349826

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