[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 25721351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-bornyl ferulate, HY-W706470, CS-0814243, G89157, (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKAIECBWQZFYRP-SZUIKGGKSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.61 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.876 |
| Compound Name | [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5236288 |
| Inchi | InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+/t14-,17+,20+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients