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Vitetrifolin C

PubChem CID: 15543012

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Compound Synonyms Vitetrifolin C, [(2S,3R,4R,4As)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-yl] acetate
Topological Polar Surface Area 59.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 581.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(2S,3R,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-yl] acetate
Prediction Hob 1.0
Xlogp 4.5
Molecular Formula C22H32O4
Prediction Swissadme 1.0
Inchi Key SGXFKBQPKLDSQY-RWBNYIAVSA-N
Fcsp3 0.6818181818181818
Logs -4.603
Rotatable Bond Count 5.0
Logd 3.683
Compound Name Vitetrifolin C
Prediction Hob Swissadme 1.0
Exact Mass 360.23
Formal Charge 0.0
Monoisotopic Mass 360.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 360.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.690870492307694
Inchi InChI=1S/C22H32O4/c1-15-18(26-16(2)23)13-19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12-15,18,24H,6-7,9-11H2,1-5H3/t15-,18+,21+,22-/m1/s1
Smiles C[C@@H]1[C@H](C=C2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0