Anodendroic acid methyl ester
PubChem CID: 44559571
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| Compound Synonyms | Anodendroic acid methyl ester, CHEMBL486008 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJZUDRXGDOHXKY-LLVKDONJSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.189 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.702 |
| Compound Name | Anodendroic acid methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.489431870588235 |
| Inchi | InChI=1S/C13H16O4/c1-13(2,15)11-7-9-6-8(12(14)16-3)4-5-10(9)17-11/h4-6,11,15H,7H2,1-3H3/t11-/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C=CC(=C2)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients