alpha-Pyrufuran
PubChem CID: 159239
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| Compound Synonyms | alpha-Pyrufuran, 1,3,4-Trimethoxydibenzofuran-2-ol, 2-Dibenzofuranol, 1,3,4-trimethoxy-, 88256-05-7, 1,3,4-Trimethoxy-2-dibenzofuranol, a-Pyrufuran, .alpha.-Pyrufuran, DTXSID40236927, 1,3,4-Trimethoxy-2-dibenzofuranol, 9CI, 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ol, 3,5,6-trimethoxy-8-oxatricyclo(7.4.0.0^(2,7))trideca-1(13),2,4,6,9,11-hexaen-4-ol, I+--pyrufuran, C08929, TKD25ZL66T, CHEBI:10328, DTXCID70159418, 1,3,4-Trimethoxydibenzo[b,d]furan-2-ol #, Q27108617 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Deep Smiles | COccOC))coccc5cc9O))OC))))cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzofurans |
| Description | Phytoalexin from Pyrus communis (pear). alpha-Pyrufuran is found in pomes and pear. |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CCCCC12 |
| Classyfire Subclass | Dibenzofurans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,4-trimethoxydibenzofuran-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)oc1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZNMTWGKSPOPIR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.843 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.997 |
| Synonyms | 1,3,4-Trimethoxy-2-dibenzofuranol, 1,3,4-Trimethoxy-2-dibenzofuranol, 9CI, 1,3,4-Trimethoxydibenzofuran-2-ol, 2-Dibenzofuranol, 1,3,4-trimethoxy-, a-Pyrufuran, alpha-Pyrufuran, alpha-jpyrufuran, alpha-pyrufuran |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | alpha-Pyrufuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8520863999999997 |
| Inchi | InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 |
| Smiles | COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all