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3-O-Methylgigantol

PubChem CID: 10108163

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Compound Synonyms 3-O-Methylgigantol, 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenol, 135545-84-5, 3-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxyphenol, 3-(3,4-dimethoxyphenethyl)-5-methoxyphenol, CHEMBL525620
Topological Polar Surface Area 47.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 297.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenol
Prediction Hob 1.0
Xlogp 3.3
Molecular Formula C17H20O4
Prediction Swissadme 1.0
Inchi Key KXKMCMZHJBJGCT-UHFFFAOYSA-N
Fcsp3 0.2941176470588235
Logs -4.053
Rotatable Bond Count 6.0
Logd 3.481
Compound Name 3-O-Methylgigantol
Prediction Hob Swissadme 1.0
Exact Mass 288.136
Formal Charge 0.0
Monoisotopic Mass 288.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 288.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.7209837428571424
Inchi InChI=1S/C17H20O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h6-11,18H,4-5H2,1-3H3
Smiles COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0