[(4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163057545
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YVIMZBRWYFADCK-ZCVJKFOLSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.728 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.86 |
| Compound Name | [(4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl] 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.846198048275862 |
| Inchi | InChI=1S/C24H28O5/c1-23(2)11-4-12-24(3)19(15-26)18(14-25)20(13-21(23)24)29-22(28)10-7-16-5-8-17(27)9-6-16/h5-10,14-15,19,21,27H,4,11-13H2,1-3H3/t19-,21-,24+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=C([C@@H]2C=O)C=O)OC(=O)C=CC3=CC=C(C=C3)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients