2,3'-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-
PubChem CID: 591897
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| Compound Synonyms | Ipomeabisfuran, 2,3'-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-, 55721-94-3, DTXSID10343738, LMSPQIDVRZANSJ-UHFFFAOYSA-N, 2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran, 5-(3-Furyl)-2-methyl-2-[(4-methyl-2-furyl)methyl]tetrahydrofuran #, 2,3,4,5-Tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-2,3'-bifuran, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCCC3)C2)C1 |
| Deep Smiles | Cccocc5)CCC)CCCO5)ccocc5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Isolated from Ipomoea batatas (sweet potato) infected with Ceratocystis fimbriata. Ipomeabisfuran is found in root vegetables and potato. |
| Scaffold Graph Node Level | C1COC(CC2CCC(C3CCOC3)O2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl]-4-methylfuran |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | c1coc(CC2CCC(c3ccoc3)O2)c1 |
| Inchi Key | LMSPQIDVRZANSJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3,4,5-Tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-2,3'-bifuran, 9CI, 2,3,4,5-tetrahydro-5-Methyl-5-[(4-methyl-2-furanyl)methyl]-2,3'-bifuran, 9ci, ipomeabisfuran |
| Substituent Name | Heteroaromatic compound, Oxolane, Furan, Oxacycle, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC, coc |
| Compound Name | 2,3'-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]- |
| Kingdom | Organic compounds |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3 |
| Smiles | CC1=COC(=C1)CC2(CCC(O2)C3=COC=C3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729