[(1S,3R,4S,7R,8R,10R,13R)-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101548937
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 | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,4S,7R,8R,10R,13R)-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-7-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTNPFCZJXCPEDX-ACLBSJRUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.686 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.209 |
| Compound Name | [(1S,3R,4S,7R,8R,10R,13R)-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-7-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1459218 |
| Inchi | InChI=1S/C20H28O5/c1-6-11(2)16(21)23-15-8-7-12(3)18(5)10-19-13(4)17(22)24-20(19,25-19)9-14(15)18/h6,12-15H,7-10H2,1-5H3/b11-6-/t12-,13-,14-,15+,18+,19-,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1C[C@@]34[C@@](C2)(O3)[C@H](C(=O)O4)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients