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DL-Pinoresinol

CAT: 0926-EAA26388-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-EAA26388-01Size:5 mg
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CAS Number
4263-88-1
MDL Number
MFCD28100586
Smiles
COC1=C (C=CC (=C1) C2C3COC (C3CO2) C4=CC (=C (C=C4) O) OC) O
Molecular Formula
C20H22O6
Molecular Weight
358.4 g/mol
Controlled
No

Chemical Information

(+-)-Pinoresinol

pinoresinol has been reported in Daphne genkwa, Zanthoxylum simulans, and other organisms with data available.

CAS Number4263-88-1
PubChem CID234817
IUPAC Name4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Molecular FormulaC20H22O6
Molecular Weight358.4
XLogP2.3
Topological Polar Surface Area77.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity431
SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
InChIKey
HGXBRUKMWQGOIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Pinoresinol
CAS: 4263-88-1
CID: 234817
Formula: C20H22O6
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass358.14163842
Monoisotopic Mass358.14163842
Topological Polar Surface Area77.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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