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Saucerneol G

PubChem CID: 25135943

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Compound Synonyms SAUCERNEOL G, 1-(1,3-benzodioxol-5-yl)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one, CHEMBL491245, 1061273-58-2
Topological Polar Surface Area 74.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 511.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1-(1,3-benzodioxol-5-yl)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C20H20O6
Prediction Swissadme 1.0
Inchi Key NZZRRNMWPWPQPA-UHFFFAOYSA-N
Fcsp3 0.35
Logs -5.041
Rotatable Bond Count 5.0
Logd 3.556
Compound Name Saucerneol G
Prediction Hob Swissadme 1.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.662957261538462
Inchi InChI=1S/C20H20O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,21H,5,9-10H2,1-2H3
Smiles CC(CC1=CC2=C(C=C1O)OCO2)C(C)C(=O)C3=CC4=C(C=C3)OCO4
Nring 4.0
Defined Bond Stereocenter Count 0.0