[(1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 44445652
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| Compound Synonyms | CHEMBL253986 |
|---|---|
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAHLYRYDRNWKKI-GDIVAPDVSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.712 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.939 |
| Compound Name | [(1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.270295466666667 |
| Inchi | InChI=1S/C20H26O4/c1-6-11(2)18(21)23-17-16-12(3)10-22-14(16)9-20-15(24-20)8-7-13(4)19(17,20)5/h6,10,13,15,17H,7-9H2,1-5H3/b11-6-/t13-,15-,17+,19-,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@]34[C@]1([C@H](CC[C@@H]3O4)C)C)OC=C2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients