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S-Petasin

PubChem CID: 16219858

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Compound Synonyms S-Petasin, Petasol ester B, 70238-51-6, Petasyl (Z)-3-(methylthio)acrylate, UNII-129023415R, 129023415R, 2-Propenoic acid, 3-(methylthio)-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-, S-Petasin, , [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate, SCHEMBL25664095, XP173205, S-Petasin - Petasites japonicus (sweet coltsfoot), Q27251392, (1R,2R,7S,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-3-(methylsulfanyl)acrylate, (Z)-(1R,2R,7S,8aR)-1,8a-Dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl 3-(methylthio)acrylate
Topological Polar Surface Area 68.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 575.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C19H26O3S
Prediction Swissadme 1.0
Inchi Key OHANKWLYFDFHOJ-RFTFGCRPSA-N
Fcsp3 0.5789473684210527
Logs -4.877
Rotatable Bond Count 5.0
Logd 3.436
Compound Name S-Petasin
Prediction Hob Swissadme 1.0
Exact Mass 334.16
Formal Charge 0.0
Monoisotopic Mass 334.16
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 334.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.1982821999999995
Inchi InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+/m0/s1
Smiles C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC
Nring 2.0
Defined Bond Stereocenter Count 1.0