2-Propenoic acid, 3-phenyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
PubChem CID: 6437618
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| Compound Synonyms | Bornyl cinnamate, 6330-67-2, 2-Propenoic acid, 3-phenyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-, EINECS 228-706-6, AI3-11043, endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl cinnamate, NCI7757, ACTRLDZRLKIJEH-FXOMATFNSA-N, DTXSID501034114, NSC 7757, NSC 67373, NS00044282, 2-Propenoic acid, 3-phenyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| 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-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C19H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACTRLDZRLKIJEH-FXOMATFNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -5.382 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.179 |
| Compound Name | 2-Propenoic acid, 3-phenyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.570102371428571 |
| Inchi | InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16+,19+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients