[(1R,4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID: 15487242
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKYNLPLNNYOIPE-QSJFSLAZSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -1.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.683 |
| Compound Name | [(1R,4R,4aS,8aS)-3,4-diformyl-4a,8,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.083425 |
| Inchi | InChI=1S/C17H24O4/c1-11(20)21-14-8-12(9-18)13(10-19)17(4)7-5-6-16(2,3)15(14)17/h8-10,13-15H,5-7H2,1-4H3/t13-,14+,15-,17+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C=C([C@@H]([C@@]2([C@@H]1C(CCC2)(C)C)C)C=O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients