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SummaryGeometryRelated PDB entries

CD0

Summary
Name:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
Formula:C21 H32 O2
Formal charge:0
Formula weight:316.478 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
OpenEye OEToolkits2.0.62-[(1~{R},2~{R},5~{S})-5-methyl-2-prop-1-en-2-yl-cyclohexyl]-5-pentyl-benzene-1,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
InChIInChI1.03InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
InChIKeyInChI1.03CODIXLGYYWMJFS-RYQLBKOJSA-N
SMILES_CANONICALCACTVS3.385CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1
SMILESCACTVS3.385CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O
SMILESOpenEye OEToolkits2.0.6CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O

222415

PDB entries from 2024-07-10

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