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(+)-Dehydrodiconiferyl Alcohol

PubChem CID: 11824478

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Compound Synonyms (+)-Dehydrodiconiferyl alcohol, 97465-82-2, (+)-DCA, (2S,3R)-glycosmisic alcohol, CHEBI:143256, (2S,3R)-dehydrodiconiferyl alcohol, (7S,8R)-dehydrodiconiferyl alcohol, (+)-(2S,3R)-dehydrodiconiferyl alcohol, 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol, (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enol, (2S)-2alpha-[4-hydroxy-3-methoxyphenyl]-2,3-dihydro-5-[(E)-3-hydroxy-1-propenyl]-7-methoxybenzofuran-3beta-methanol, (2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxy-1-propenyl]-3-hydroxymethyl-7-methoxybenzo[b]furan, (2S,3R)-2-(3-methoxy-4-hydroxyphenyl)-5-[(1E)-3-hydroxy-1-propenyl]-7-methoxy-2,3-dihydrobenzofuran-3-methanol, 4-{(2S,3R)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2-methoxyphenol, (2E)-3-((2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enol, (2S)-2alpha-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-5-((E)-3-hydroxy-1-propenyl)-7-methoxybenzofuran-3beta-methanol, (2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-((E)-3-hydroxy-1-propenyl)-3-hydroxymethyl-7-methoxybenzo(b)furan, (2S,3R)-2-(3-methoxy-4-hydroxyphenyl)-5-((1E)-3-hydroxy-1-propenyl)-7-methoxy-2,3-dihydrobenzofuran-3-methanol, 4-((2S,3R)-3-(hydroxymethyl)-5-((1E)-3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol, 4-((2S,3R)-3-(hydroxymethyl)-5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol, SCHEMBL842748, CHEMBL406378, 4-((2S,3R)-3-(Hydroxymethyl)-5-((E)-3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydrobenzofuran-2-yl)-2-methoxyphenol
Topological Polar Surface Area 88.4
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 469.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id O42713, n.a.
Iupac Name 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Prediction Hob 1.0
Xlogp 1.9
Molecular Formula C20H22O6
Prediction Swissadme 1.0
Inchi Key KUSXBOZNRPQEON-LNFBDUAVSA-N
Fcsp3 0.3
Logs -1.228
Rotatable Bond Count 6.0
Logd -1.041
Compound Name (+)-Dehydrodiconiferyl Alcohol
Prediction Hob Swissadme 1.0
Exact Mass 358.142
Formal Charge 0.0
Monoisotopic Mass 358.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 358.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -3.2108564615384623
Inchi InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
Smiles COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
Nring 3.0
Defined Bond Stereocenter Count 1.0

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