[(E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 14262691
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LABJRCCKHONGEZ-BNERQISMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.667 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.364 |
| Compound Name | [(E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.408468200000001 |
| Inchi | InChI=1S/C22H34O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,19-20H,7,9-10,12-14H2,1-6H3/b15-11+/t19-,20-,22+/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@@H]1CC/C(=C/COC(=O)C)/C)(CC(=O)CC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Unguicularis (Plant) Rel Props:Source_db:cmaup_ingredients