9BO

(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate

Created: 2018-03-08
Last modified:  2018-09-26

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count54
Aromatic Bond Count6
2D diagram of 9BO
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Chemical Component Summary

Name(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{E},7~{E})-9-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3,7-dimethyl-nona-3,7-dien-2-yl] ethanoate
FormulaC21 H27 Cl O5
Molecular Weight394.889
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(=O)OC(C)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
SMILESCACTVS3.385C[CH](OC(C)=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)OC(=O)C)O)C=O
Canonical SMILESCACTVS3.385 C[C@H](OC(C)=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)OC(=O)C)O)C=O
InChIInChI1.03 InChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3/b12-9+,13-8+/t15-/m0/s1
InChIKeyInChI1.03 YBGJUDVVSGWLOR-KYXQLXBKSA-N

Related Resource References

Resource NameReference
PubChem 137348800