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Ligucyperonol

PubChem CID: 14681770

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Compound Synonyms ligucyperonol, 105108-20-1, (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one, CHEMBL462897, DTXSID801317529, HY-N3384, AKOS032962640, FS-10552, CS-0024062, F92790, (4R)-4,4a,5,6,7,8-Hexahydro-4beta-hydroxy-1,4abeta-dimethyl-7beta-(1-methylethenyl)naphthalen-2(3H)-one
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 405.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C15H22O2
Prediction Swissadme 1.0
Inchi Key MROVETGJOLYNJI-KCPJHIHWSA-N
Fcsp3 0.6666666666666666
Logs -3.848
Rotatable Bond Count 1.0
Logd 1.853
Compound Name Ligucyperonol
Prediction Hob Swissadme 1.0
Exact Mass 234.162
Formal Charge 0.0
Monoisotopic Mass 234.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 234.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -2.8901018
Inchi InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1
Smiles CC1=C2C[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0