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SummaryGeometryRelated PDB entries

689

Summary
Name:4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:C18 H24 O3
Formal charge:0
Formula weight:288.381 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
OpenEye OEToolkits1.5.04-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Oc1ccc(cc1)C2OCC3(C(C=C(C2C3C)C)C)CO
SMILES_CANONICALCACTVS3.341C[C@H]1C=C(C)[C@@H]2[C@H](C)[C@@]1(CO)CO[C@@H]2c3ccc(O)cc3
SMILESCACTVS3.341C[CH]1C=C(C)[CH]2[CH](C)[C]1(CO)CO[CH]2c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H]1C=C([C@@H]2[C@@H]([C@]1(CO[C@@H]2c3ccc(cc3)O)CO)C)C
SMILESOpenEye OEToolkits1.5.0CC1C=C(C2C(C1(COC2c3ccc(cc3)O)CO)C)C
InChIInChI1.03InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
InChIKeyInChI1.03DTZWKYVREFMAJA-QXWBOSQLSA-N

223532

PDB entries from 2024-08-07

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