[(2S,3R)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] 2-methylbut-2-enoate
PubChem CID: 441949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3R)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] 2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQUPQVIPBLTZNW-DLBZAZTESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.539 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.747 |
| Compound Name | [(2S,3R)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8231129818181815 |
| Inchi | InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/t16-,17+/m0/s1 |
| Smiles | CC=C(C)C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sungpanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients