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Beilschmin A

PubChem CID: 22297613

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Compound Synonyms Beilschmin A, 6-[(2R,3S,4S,5S)-3,4-Dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole, 6-((2R,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl)-4-methoxy-1,3-benzodioxole, CHEMBL2204391
Topological Polar Surface Area 64.599
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 546.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 6-[(2R,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole
Prediction Hob 1.0
Xlogp 4.2
Molecular Formula C23H28O7
Prediction Swissadme 1.0
Inchi Key RKSBJQZDPAGEQW-BKOMJCAWSA-N
Fcsp3 0.4782608695652174
Logs -5.107
Rotatable Bond Count 6.0
Logd 3.813
Compound Name Beilschmin A
Prediction Hob Swissadme 1.0
Exact Mass 416.184
Formal Charge 0.0
Monoisotopic Mass 416.184
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 416.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.968114000000002
Inchi InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21+/m0/s1
Smiles C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C
Nring 4.0
Defined Bond Stereocenter Count 0.0