[(1R)-1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] (2R)-2-methylbutanoate
PubChem CID: 162879130
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 79.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEZOMNLHRUVLDV-AUUYWEPGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.636 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.1 |
| Compound Name | [(1R)-1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.009967723076923 |
| Inchi | InChI=1S/C21H26O5/c1-5-14(4)21(24)26-19(9-6-13(2)3)15-10-20(25-12-15)17-11-16(22)7-8-18(17)23/h6-8,10-12,14,19,22-23H,5,9H2,1-4H3/t14-,19-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients