[(1R,6S,8R,11S,12R,15S)-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101767288
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,6S,8R,11S,12R,15S)-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWACIDNMPZLRTG-BSBRVXCNSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.466 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.31 |
| Compound Name | [(1R,6S,8R,11S,12R,15S)-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3444172000000005 |
| Inchi | InChI=1S/C20H24O6/c1-5-9(2)17(21)24-12-7-6-11-8-13-14(10(3)18(22)25-13)16-20(11,4)15(12)19(23)26-16/h5,11-13,15-16H,6-8H2,1-4H3/b9-5-/t11-,12+,13+,15-,16+,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2C[C@H]3C(=C(C(=O)O3)C)[C@H]4[C@@]2([C@H]1C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients