8-Acetoxypinoresinol
PubChem CID: 4485133
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| Compound Synonyms | 8-Acetoxypinoresinol, CHEBI:172658, GDA42614, 1-acetoxy-2,6-bis(4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo[3.3.0]octane, [3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-3a-yl] acetate |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Olea europaea (olive). 8-Acetoxypinoresinol is found in many foods, some of which are herbs and spices, pomes, fats and oils, and olive. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 1.8 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Furofuran lignans |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NATDFORNCKZPCI-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-Acetoxypinoresinol, 8-Acetoxypinoresinol, 1,4-Bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetic acid |
| Substituent Name | Furofuran lignan skeleton, Methoxyphenol, Methoxybenzene, Phenol ether, Furofuran, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Acetate salt, Tetrahydrofuran, Oxolane, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 8-Acetoxypinoresinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.455841200000001 |
| Inchi | InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3 |
| Smiles | CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Furanoid lignans |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all