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(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

PubChem CID: 11975378

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Compound Synonyms Galbelgin, 10569-12-7, CHEMBL56917, (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane, (-)-Galbelgin, Tetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran, 2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan, HY-N9884, BDBM50021522, AKOS040762657, DA-53473, CS-0204071, F92798
Topological Polar Surface Area 46.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 418.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P21556
Iupac Name (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Prediction Hob 1.0
Xlogp 4.4
Molecular Formula C22H28O5
Prediction Swissadme 1.0
Inchi Key JLJAVUZBHSLLJL-WJWAULOUSA-N
Fcsp3 0.4545454545454545
Logs -4.869
Rotatable Bond Count 6.0
Logd 3.814
Compound Name (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Prediction Hob Swissadme 1.0
Exact Mass 372.194
Formal Charge 0.0
Monoisotopic Mass 372.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 372.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.841547088888889
Inchi InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
Smiles C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Nring 3.0
Defined Bond Stereocenter Count 0.0