[(1S,2S,4R,10S,11R,12S)-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
PubChem CID: 162945324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,4R,10S,11R,12S)-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAADYXQMAXDLSQ-RWRJGHIISA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.178 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.854 |
| Compound Name | [(1S,2S,4R,10S,11R,12S)-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.905118800000001 |
| Inchi | InChI=1S/C17H24O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,10,12-15H,5,7-8H2,1-4H3/t10-,12-,13+,14-,15-,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=CCC[C@@]3([C@H]([C@H]2OC1=O)O3)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Arrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Michelia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients