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6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole

PubChem CID: 76310172

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Compound Synonyms CHEMBL3104950
Topological Polar Surface Area 55.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 515.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole
Prediction Hob 1.0
Xlogp 4.2
Molecular Formula C22H26O6
Prediction Swissadme 1.0
Inchi Key YCVPIUIGBBJALE-WVGOSAFVSA-N
Fcsp3 0.4545454545454545
Logs -5.7
Rotatable Bond Count 5.0
Logd 4.077
Compound Name 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole
Prediction Hob Swissadme 1.0
Exact Mass 386.173
Formal Charge 0.0
Monoisotopic Mass 386.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 386.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.881695657142857
Inchi InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1
Smiles C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C
Nring 4.0
Defined Bond Stereocenter Count 0.0