4-(2-Hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
PubChem CID: 21123778
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| Compound Synonyms | SCHEMBL20035921 |
|---|---|
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZRGHDSNRVNBNT-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-(2-Hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6468490380952376 |
| Inchi | InChI=1S/C16H16O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9,12,17H,8H2,1-2H3 |
| Smiles | CC(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients