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4-Epicommunic acid

PubChem CID: 12303810

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Compound Synonyms 4-Epicommunic acid, 83945-57-7, trans-Ozic acid, (1R,4AR,5S,8aR)-1,4a-dimethyl-6-methylene-5-((E)-3-methylpenta-2,4-dien-1-yl)decahydronaphthalene-1-carboxylic acid, (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, (+)-trans-Ozic acid, 4-epi-trans-Communic acid, CHEMBL3402737, AKOS040761135, FS-9087
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 516.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob 1.0
Xlogp 5.7
Molecular Formula C20H30O2
Prediction Swissadme 0.0
Inchi Key YGBZFOQXPOGACY-ONIUZDBUSA-N
Fcsp3 0.65
Logs -4.241
Rotatable Bond Count 4.0
Logd 3.488
Compound Name 4-Epicommunic acid
Prediction Hob Swissadme 0.0
Exact Mass 302.225
Formal Charge 0.0
Monoisotopic Mass 302.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 302.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -5.0485396
Inchi InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1
Smiles C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)/C=C
Nring 2.0
Defined Bond Stereocenter Count 1.0