[(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-(3-methylbut-2-enoyloxy)-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163075710
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-(3-methylbut-2-enoyloxy)-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRPHOIJGTAGZKE-OQJKTMFXSA-N |
| Fcsp3 | 0.64 |
| Logs | -5.081 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.646 |
| Compound Name | [(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-(3-methylbut-2-enoyloxy)-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.942259600000002 |
| Inchi | InChI=1S/C25H36O5/c1-9-16(6)24(28)29-20-11-10-19-23(30-21(26)12-14(2)3)22(27)18(15(4)5)13-25(19,8)17(20)7/h9,12,17-20,23H,4,10-11,13H2,1-3,5-8H3/b16-9+/t17-,18+,19+,20+,23+,25+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC[C@@H]2[C@H](C(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C)OC(=O)C=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients