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Turmerone

PubChem CID: 14367555

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Compound Synonyms (S)-Turmerone, CHEBI:81132, (6S)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one, 2-Hepten-4-one, 2-methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-, (6S)-, 56485-42-8, (s)-(+)-turmerone, CHEMBL2272665, C17494, Q27155090, 866-576-8
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 352.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (6S)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
Prediction Hob 1.0
Xlogp 3.3
Molecular Formula C15H22O
Prediction Swissadme 0.0
Inchi Key FZPYMZUVXJUAQA-ZDUSSCGKSA-N
Fcsp3 0.5333333333333333
Logs -4.291
Rotatable Bond Count 4.0
Logd 3.44
Compound Name Turmerone
Prediction Hob Swissadme 0.0
Exact Mass 218.167
Formal Charge 0.0
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.027608
Inchi InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1
Smiles CC1=CCC(=CC1)[C@@H](C)CC(=O)C=C(C)C
Nring 1.0
Defined Bond Stereocenter Count 0.0