methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate
PubChem CID: 5316684
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJYXNXQXSGXBCQ-CMKJHORQSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.812 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.745 |
| Compound Name | methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9777884000000006 |
| Inchi | InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16-,19-,20+,21-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]3([C@@H]1[C@H](C[C@](O2)(C)C=C)OC(=O)C3)C)C(C)(C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients