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5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol

PubChem CID: 49871578

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Compound Synonyms CHEMBL3105544
Topological Polar Surface Area 75.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 518.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol
Prediction Hob 1.0
Xlogp 4.0
Molecular Formula C23H30O7
Prediction Swissadme 1.0
Inchi Key NRYABYTUBVDSHN-WVGOSAFVSA-N
Fcsp3 0.4782608695652174
Logs -4.816
Rotatable Bond Count 7.0
Logd 3.68
Compound Name 5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol
Prediction Hob Swissadme 1.0
Exact Mass 418.199
Formal Charge 0.0
Monoisotopic Mass 418.199
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 418.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.788613200000001
Inchi InChI=1S/C23H30O7/c1-12-13(2)21(15-10-18(26-4)23(29-7)19(11-15)27-5)30-20(12)14-8-16(24)22(28-6)17(9-14)25-3/h8-13,20-21,24H,1-7H3/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)O)C3=CC(=C(C(=C3)OC)OC)OC)C
Nring 3.0
Defined Bond Stereocenter Count 0.0