[(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 14241022
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| Compound Synonyms | CHEMBL2333577 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OOBNDBQPMFZTTD-TWEQYNAUSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.952 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.095 |
| Compound Name | [(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.581598048275863 |
| Inchi | InChI=1S/C24H28O5/c1-23(2)13-12-21(24(3)19(15-26)17(14-25)7-10-20(23)24)29-22(28)11-6-16-4-8-18(27)9-5-16/h4-9,11,14-15,19-21,27H,10,12-13H2,1-3H3/b11-6+/t19-,20-,21+,24+/m0/s1 |
| Smiles | C[C@]12[C@@H](CCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all