4Q7

2-methoxyphenyl (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 4Q7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	3
Bond Count	59
Aromatic Bond Count	18

2D diagram of 4Q7

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Chemical Component Summary
Name	2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(2-methoxyphenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₅ H₂₂ O₇ S
Molecular Weight	466.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(cccc4)OC)=O)c5ccc(O)cc5
SMILES	CACTVS	3.385	COc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	COc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	COc1ccccc1O[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	COc1ccccc1OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C25H22O7S/c1-30-19-4-2-3-5-20(19)32-33(28,29)22-14-21-23(15-6-10-17(26)11-7-15)24(25(22)31-21)16-8-12-18(27)13-9-16/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	NLMJEHBWNOTMAI-SGIRGMQISA-N

Related Resource References

Resource Name	Reference
PubChem	118988346

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