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Summary Geometry Related PDB entries

ODE

Summary

Name:	DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
Formula:	C24 H24 O7
Formal charge:	0
Formula weight:	424.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OpenEye OEToolkits	1.5.0	diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2ccc(O)cc2
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
SMILES	CACTVS	3.341	CCOC(=O)[CH]1[CH]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)[C@H]1[C@H]([C@H]2C(=C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
InChI	InChI	1.03	InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
InChIKey	InChI	1.03	NHKDFDHHMHBFLG-COPRSSIGSA-N

248636

PDB entries from 2026-02-04

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