[(1S,3S,5S,8E,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 3-methylbut-2-enoate
PubChem CID: 162940709
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,5S,8E,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKLNEZVZWPYGAE-PBWCKCIVSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.934 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.815 |
| Compound Name | [(1S,3S,5S,8E,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.831022600000001 |
| Inchi | InChI=1S/C20H26O5/c1-11(2)8-17(21)23-14-9-12(3)6-7-16-20(5,25-16)10-15-18(14)13(4)19(22)24-15/h8-9,14-16,18H,4,6-7,10H2,1-3,5H3/b12-9+/t14-,15+,16+,18+,20+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C[C@]3([C@@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients