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Summary Geometry Related PDB entries

TQO

Summary

Name:	[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
Formula:	C20 H28 O4
Formal charge:	0
Formula weight:	332.434 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(9~{S},10~{R})-3,3-dimethyl-10-(phenylmethyl)-1,5-dioxaspiro[5.5]undecan-9-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2
InChI	InChI	1.06	InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKey	InChI	1.06	ZWXRAJFDAGPZAI-DLBZAZTESA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1
SMILES	CACTVS	3.385	CC1(C)COC2(CC[CH](CC(O)=O)[CH](Cc3ccccc3)C2)OC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(COC2(CC[C@H]([C@@H](C2)Cc3ccccc3)CC(=O)O)OC1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(COC2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C

222415

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