[(2S,3R)-6-acetyl-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162980709
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3R)-6-acetyl-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVBOXPUNLWXDCR-IRMRGROASA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.568 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.048 |
| Compound Name | [(2S,3R)-6-acetyl-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.039532078260869 |
| Inchi | InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=CC(=C(C=C12)O)C(=O)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients