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Dehydrodiconiferyl alcohol

CAT: 0127-BUP22078-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22078-01Size:1 mg
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CAS Number
4263-87-0
MDL Number
MFCD31544311
Purity
=98%
Smiles
COc1cc(C=CCO)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1

Chemical Information

Dehydrodiconiferyl alcohol

Dehydrodiconiferyl alcohol is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of guaiacols, a primary alcohol, a member of 1-benzofurans and a guaiacyl lignin. It is functionally related to a coniferol.

CAS Number4263-87-0
PubChem CID5372367
IUPAC Name4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Molecular FormulaC20H22O6
Molecular Weight358.4
XLogP1.9
Topological Polar Surface Area88.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity469
SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
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+
InChIKey
KUSXBOZNRPQEON-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Dehydrodiconiferyl alcohol
CAS: 4263-87-0
CID: 5372367
Formula: C20H22O6
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass358.14163842
Monoisotopic Mass358.14163842
Topological Polar Surface Area88.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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