XBU

methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

Created:	2016-07-11
Last modified:	2016-12-21

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2 entries where XBU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

2D diagram of XBU

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Chemical Component Summary
Name	methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
Systematic Name (OpenEye OEToolkits)	methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
Formula	C₁₉ H₁₆ O₇
Molecular Weight	356.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILES	OpenEye OEToolkits	2.0.5	COC(=O)C1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
Canonical SMILES	OpenEye OEToolkits	2.0.5	COC(=O)[C@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m1/s1
InChIKey	InChI	1.03	AEKPZNDJHWFONI-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	10405953
ChEMBL	CHEMBL3753562

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