(1R,4aS,8aS)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
PubChem CID: 162858234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,8aS)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C25H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJIKCZAVEKVMKG-UMXIMWEHSA-N |
| Fcsp3 | 0.48 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (1R,4aS,8aS)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.997771648275863 |
| Inchi | InChI=1S/C25H30O4/c1-24(2)12-5-13-25(3)21(16-27)20(15-26)19(14-23(24)25)22(28)11-8-17-6-9-18(29-4)10-7-17/h6-11,15-16,21,23H,5,12-14H2,1-4H3/t21-,23-,25+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=C([C@@H]2C=O)C=O)C(=O)C=CC3=CC=C(C=C3)OC)(C)C |
| 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