7ED

8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate

Created:2016-10-14
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count2
Bond Count103
Aromatic Bond Count24
2D diagram of 7ED

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Chemical Component Summary

Name8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
Synonymsoctane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)
Systematic Name (OpenEye OEToolkits)8-[2,3-bis(4-hydroxyphenyl)pentanoyloxy]octyl (2~{R},3~{S})-2,3-bis(4-hydroxyphenyl)pentanoate
FormulaC42 H50 O8
Molecular Weight682.842
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(C(c1ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4
SMILESCACTVS3.385CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
SMILESOpenEye OEToolkits2.0.6CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O
Canonical SMILESCACTVS3.385 CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
Canonical SMILESOpenEye OEToolkits2.0.6 CC[C@H](c1ccc(cc1)O)[C@H](c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O
InChIInChI1.03 InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38?,39+,40?/m1/s1
InChIKeyInChI1.03 XRQONWRQMXAXHV-ZKPVUCJJSA-N

Related Resource References

Resource NameReference
PubChem 138753104