[(E)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 163068603
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVCYAEMOXNAXJJ-DDMMPLGWSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(E)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3781968 |
| Inchi | InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)10-13-23(5)18(2)11-14-24(6)21(16-28-20(4)26)8-7-9-22(23)24/h8,12,18,22H,7,9-11,13-16H2,1-6H3/b17-12+/t18-,22-,23+,24+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/C)CCC=C2COC(=O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients