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(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one

PubChem CID: 71579732

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Compound Synonyms CHEMBL2347641, (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one
Topological Polar Surface Area 79.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 491.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C21H29NO5
Prediction Swissadme 0.0
Inchi Key UEJKTNXAIXCFSD-RLPYETMNSA-N
Fcsp3 0.5714285714285714
Logs -3.2
Rotatable Bond Count 8.0
Logd 2.635
Compound Name (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one
Prediction Hob Swissadme 0.0
Exact Mass 375.205
Formal Charge 0.0
Monoisotopic Mass 375.205
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 375.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -3.5905274444444455
Inchi InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21-/m1/s1
Smiles C1CCN(CC1)C(=O)/C=C/CCCC[C@H]([C@@H](C2=CC3=C(C=C2)OCO3)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

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  • 66. Outgoing r'ship FOUND_IN to/from Piper Wightii (Plant) Rel Props:Reference:
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