(1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID: 5318909
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEOWFWZWDOHYTG-LEEFMGRQSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.419 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.127 |
| Compound Name | (1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.2706458 |
| Inchi | InChI=1S/C20H30O/c1-6-15(2)8-10-17-16(14-21)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,14,17-18H,1,7,10-13H2,2-5H3/b15-8+/t17-,18?,20+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C=O)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients