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Summary Geometry Related PDB entries

PWK

Summary

Name:	4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
Synonyms:	Dihydroguaiaretic acid
Formula:	C20 H26 O4
Formal charge:	0
Formula weight:	330.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
OpenEye OEToolkits	1.7.6	2-methoxy-4-[(2R,3R)-4-(3-methoxy-4-oxidanyl-phenyl)-2,3-dimethyl-butyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)c(OC)c2
InChI	InChI	1.03	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKey	InChI	1.03	ADFOLUXMYYCTRR-ZIAGYGMSSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
SMILES	CACTVS	3.385	COc1cc(C[CH](C)[CH](C)Cc2ccc(O)c(OC)c2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc2ccc(c(c2)OC)O
SMILES	OpenEye OEToolkits	1.7.6	CC(Cc1ccc(c(c1)OC)O)C(C)Cc2ccc(c(c2)OC)O

222624

PDB entries from 2024-07-17

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