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[(4aR,5S,7R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 5317429

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Compound Synonyms Furanojaponin, 34335-98-3, CHEBI:191639, DTXSID101103791, [(4aR,5S,7R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-7-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (4aR,5S,7R,8aR)-4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-7-yl ester, (2Z)-
Topological Polar Surface Area 39.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 497.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(4aR,5S,7R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 5.0
Molecular Formula C20H28O3
Prediction Swissadme 0.0
Inchi Key DDJITDJHDCLHOK-VAHIDXFOSA-N
Fcsp3 0.65
Logs -5.048
Rotatable Bond Count 3.0
Logd 5.265
Compound Name [(4aR,5S,7R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 316.204
Formal Charge 0.0
Monoisotopic Mass 316.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 316.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.933703765217391
Inchi InChI=1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6-/t14-,15+,16+,20+/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC3=C(C[C@H]2C1)OC=C3C)C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0