4Q9

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

Created:	2015-05-08
Last modified:	2016-05-04

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1 entries where 4Q9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	3
Bond Count	58
Aromatic Bond Count	18

2D diagram of 4Q9

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Chemical Component Summary
Name	2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(2-methylphenyl) (4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₅ H₂₂ O₆ S
Molecular Weight	450.504
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(C3)O4)(Oc5ccccc5C)=O
SMILES	CACTVS	3.385	Cc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	Cc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1OS(=O)(=O)[C@@H]2CC3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C25H22O6S/c1-15-4-2-3-5-20(15)31-32(28,29)22-14-21-23(16-6-10-18(26)11-7-16)24(25(22)30-21)17-8-12-19(27)13-9-17/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	SEZQLUKRSCXGSM-SGIRGMQISA-N

Related Resource References

Resource Name	Reference
PubChem	118988345

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