2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-chloroacetate
PubChem CID: 137646358
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| Compound Synonyms | CHEMBL4085673 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-chloroacetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H23ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAQAHCPUHFGQHG-QGZVFWFLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.466 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.514 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-chloroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.604724674074075 |
| Inchi | InChI=1S/C21H23ClO5/c1-6-20(2,3)14-8-12-7-13-9-17(21(4,5)27-18(23)11-22)25-15(13)10-16(12)26-19(14)24/h6-8,10,17H,1,9,11H2,2-5H3/t17-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)CCl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients