6WR

(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

Created:2016-07-11
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count3
Bond Count37
Aromatic Bond Count6
2D diagram of 6WR

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Chemical Component Summary

Name(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
Systematic Name (OpenEye OEToolkits)(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
FormulaC15 H17 Cl O2
Molecular Weight264.747
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
SMILESOpenEye OEToolkits2.0.5c1cc(c(cc1O)Cl)C2=CCC3C(C2)CCC3O
Canonical SMILESCACTVS3.385 O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl
Canonical SMILESOpenEye OEToolkits2.0.5 c1cc(c(cc1O)Cl)C2=CC[C@H]3[C@@H](C2)CC[C@@H]3O
InChIInChI1.03 InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1
InChIKeyInChI1.03 QQVIWGFCZXIXCJ-DGFSRKRXSA-N

Related Resource References

Resource NameReference
PubChem 123133750