Furfuryl formate
PubChem CID: 556916
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| Compound Synonyms | Furfuryl formate, 13493-97-5, furan-2-ylmethyl formate, 2-Furanmethanol, formate, Formic acid furfuryl ester, Furfuryl alcohol, formate, 2-Furanmethanol, 2-formate, 2-Furylmethyl formate, FEMA No. 4542, Furfuryl methanoate, UNII-6L99DDQ762, 6L99DDQ762, (furan-2-yl)methyl formate, DTXSID30878890, Furfurylformate, 2-Furfuryl formate, Furfuryl formic acid, SCHEMBL766361, (Furan-2-yl)methyl formic acid, DTXCID501016918, AKOS015905321, EN300-367222, Q27265096, 603-884-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | O=COCcccco5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-2-ylmethyl formate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | FPRQARNPKWVCNI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | furfuryl formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O, coc |
| Compound Name | Furfuryl formate |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| 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 |
| Inchi | InChI=1S/C6H6O3/c7-5-8-4-6-2-1-3-9-6/h1-3,5H,4H2 |
| Smiles | C1=COC(=C1)COC=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108