XD6

(5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE

Created: 2010-04-29
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count45
Aromatic Bond Count6
2D diagram of XD6
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Chemical Component Summary

Name(5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE
SynonymsRESORCYCLIC ACID MACROLACTONE
Systematic Name (OpenEye OEToolkits)(8Z)-18-chloranyl-15,17-bis(oxidanyl)-3,13-bis(oxidanylidene)-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-8-carbaldehyde
FormulaC18 H19 Cl O6
Molecular Weight366.793
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1OCCC=C(C=O)CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
SMILESCACTVS3.370Oc1cc(O)c2C(=O)OCCC=C(CCCCC(=O)Cc2c1Cl)C=O
SMILESOpenEye OEToolkits1.7.6c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C=O)O
Canonical SMILESCACTVS3.370 Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)Cc2c1Cl)C=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1c(c2c(c(c1O)Cl)CC(=O)CCCC/C(=C/CCOC2=O)/C=O)O
InChIInChI1.03 InChI=1S/C18H19ClO6/c19-17-13-8-12(21)6-2-1-4-11(10-20)5-3-7-25-18(24)16(13)14(22)9-15(17)23/h5,9-10,22-23H,1-4,6-8H2/b11-5-
InChIKeyInChI1.03 XRPZFFJMSSNWNE-WZUFQYTHSA-N

Related Resource References

Resource NameReference
PubChem 49867852