[(E)-[(4aS,8aS)-2-formyl-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ylidene]methyl] acetate
PubChem CID: 23425487
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-[(4aS,8aS)-2-formyl-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ylidene]methyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNNJDAJBKDFPKW-DKZLNJBMSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.22 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.195 |
| Compound Name | [(E)-[(4aS,8aS)-2-formyl-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ylidene]methyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5920311999999996 |
| Inchi | InChI=1S/C17H24O3/c1-12(19)20-11-14-13(10-18)6-7-15-16(2,3)8-5-9-17(14,15)4/h6,10-11,15H,5,7-9H2,1-4H3/b14-11-/t15-,17+/m0/s1 |
| Smiles | CC(=O)O/C=C\1/C(=CC[C@@H]2[C@@]1(CCCC2(C)C)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients