NQD

(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid

Created: 2019-05-23
Last modified:  2020-11-06

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count70
Aromatic Bond Count6
2D diagram of NQD
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Chemical Component Summary

Name(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
Synonymsgarcinoic acid
Systematic Name (OpenEye OEToolkits)(2~{Z},6~{E},10~{E})-13-[(2~{R})-2,8-dimethyl-6-oxidanyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid
FormulaC27 H38 O4
Molecular Weight426.588
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(C\C(=C\CCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CC\C=C(/C(=O)O)C
SMILESCACTVS3.385CC(CCC=C(C)C(O)=O)=CCCC(C)=CCC[C]1(C)CCc2cc(O)cc(C)c2O1
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O
Canonical SMILESCACTVS3.385 C\C(CC\C=C(\C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C(=O)O)O
InChIInChI1.03 InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
InChIKeyInChI1.03 QOFWRHWADNWKSU-HGPKLCRWSA-N

Related Resource References

Resource NameReference
PubChem 146014941