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Summary Geometry Related PDB entries

TO2

Summary

Name:	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Formula:	C18 H22 O6
Formal charge:	0
Formula weight:	334.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
OpenEye OEToolkits	1.7.2	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C
InChI	InChI	1.03	InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1
InChIKey	InChI	1.03	IEWUCQVFAWBYOC-ZWKOTPCHSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccccc1O[C@@H](CO)[C@H](O)c2ccc(OC)c(OC)c2
SMILES	CACTVS	3.370	COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC)c(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	COc1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)OC)O
SMILES	OpenEye OEToolkits	1.7.2	COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)OC)O

222415

數據於2024-07-10公開中

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