3H1

3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde

Created: 2009-04-13
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count3
Bond Count58
Aromatic Bond Count6
2D diagram of 3H1
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Chemical Component Summary

Name3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde
SynonymsASCOCHLORIN
Systematic Name (OpenEye OEToolkits)5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]benzaldehyde
FormulaC23 H29 Cl O4
Molecular Weight404.927
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=Cc1c(O)c(c(O)c(Cl)c1C)C/C=C(/C=C/C2(C)C(C(=O)CCC2C)C)C
SMILESCACTVS3.341C[CH]1CCC(=O)[CH](C)[C]1(C)C=CC(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(c(c1Cl)O)CC=C(C)C=CC2(C(CCC(=O)C2C)C)C)O)C=O
Canonical SMILESCACTVS3.341 C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(c(c1Cl)O)C\C=C(/C)\C=C\[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O)C=O
InChIInChI1.03 InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1
InChIKeyInChI1.03 SETVRSKZJJWOPA-FLDGXQSCSA-N

Related Resource References

Resource NameReference
PubChem 11258227
ChEMBL CHEMBL132623