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Piperenone

PubChem CID: 36406703

Connections displayed (default: 10).
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Compound Synonyms PIPERENONE, 57625-31-7, (2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one, CHEMBL33562, HY-N3053, AKOS032949000, FS-8761, NCGC00347723-02, CS-0023099
Topological Polar Surface Area 63.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 631.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P21556
Iupac Name (2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C22H28O6
Prediction Swissadme 1.0
Inchi Key IYGFCSHMPLAHTK-WBBCYVCWSA-N
Fcsp3 0.5
Logs -3.594
Rotatable Bond Count 7.0
Logd 3.346
Compound Name Piperenone
Prediction Hob Swissadme 1.0
Exact Mass 388.189
Formal Charge 0.0
Monoisotopic Mass 388.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 388.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.576723428571429
Inchi InChI=1S/C22H28O6/c1-7-8-16-12-21(26-5)14(2)20(28-22(21,27-6)13-17(16)23)15-9-10-18(24-3)19(11-15)25-4/h7,9-12,14,20H,1,8,13H2,2-6H3/t14-,20+,21+,22-/m1/s1
Smiles C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0