3,6-Bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
PubChem CID: 13824420
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| Compound Synonyms | GDA42617, 3,6-Bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol, (3aS,6aS)-3,6-Bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of bark of Olea europaea (olive). 8-Hydroxypinoresinol is found in pomes and olive. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;fooddb_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-ol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 1.2 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Furofuran lignans |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CICMVLOHBZPXIT-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-8(1)-Hydroxypinoresinol, 1-Hydroxypinoresinol, 2,6-Bis(4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo[3.3.0]octan-1-ol, 4,4',8-Trihydroxy-3,3'-dimethoxy-7,9':7',9-diepoxylignan |
| Substituent Name | Furofuran lignan skeleton, Methoxyphenol, Methoxybenzene, Phenol ether, Furofuran, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Tetrahydrofuran, Tertiary alcohol, Oxolane, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 3,6-Bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0010006888888894 |
| Inchi | InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients