4-(2-Hydroxy-3-methoxy-3-methyl-butoxy)-furo[3,2-g][1]benzopyran-7-one
PubChem CID: 483514
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| Compound Synonyms | Oxypeucedanin methnolate, 4-(2-Hydroxy-3-methoxy-3-methyl-butoxy)-furo[3,2-g][1]benzopyran-7-one, CHEMBL5281403, UHENVVIVPZCJOA-UHFFFAOYSA-N, HMS3340I08, 4-(2-hydroxy-3-methoxy-3-methyl-butoxy)furo[3,2-g]chromen-7-one |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxy-3-methoxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHENVVIVPZCJOA-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.072 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.248 |
| Compound Name | 4-(2-Hydroxy-3-methoxy-3-methyl-butoxy)-furo[3,2-g][1]benzopyran-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1853758695652172 |
| Inchi | InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3 |
| Smiles | CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all