4-[(3,4-Dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
PubChem CID: 323895
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| Compound Synonyms | LAPPAOL B, 62359-60-8, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one, 4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one, DTXSID70314661, NSC287067, FS-8337, 2(3H)-FURANONE,3-[[(2S,3R)-2,3-DIHYDRO-2- (4-HYDROXY-3-METHOXYPHENYL)-3-(HYDROXYMETHYL)- 7-METHOXY-5-BENZOFURANYL]METHYL]- 4-[(3,4-DIMETHOXYPHENYL)METHYL]DIHYDRO-,(3R,- 4R)- |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KNSPNZVXPUCWMJ-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 4-[(3,4-Dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| Description | Lappaol b is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Lappaol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol b can be found in burdock, which makes lappaol b a potential biomarker for the consumption of this food product. |
| Exact Mass | 550.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC(=C(C=C5)O)OC)OC |
| Xlogp | 4.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H34O9 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all