methyl (1R,5Z,8R,12S)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
PubChem CID: 162895791
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,5Z,8R,12S)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCRQLJVTUBLUBL-DZFYVLQKSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.289 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.499 |
| Compound Name | methyl (1R,5Z,8R,12S)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6639164000000006 |
| Inchi | InChI=1S/C20H26O6/c1-12(2)13-5-6-14(19(24)25-4)8-16(22)10-20(3)11-17(23)18(26-20)9-15(21)7-13/h6,13,18H,1,5,7-11H2,2-4H3/b14-6-/t13-,18+,20-/m1/s1 |
| Smiles | CC(=C)[C@@H]1C/C=C(/CC(=O)C[C@@]2(CC(=O)[C@@H](O2)CC(=O)C1)C)\C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients