(1R,2R,6S,8R,10R,11Z)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-11,13(16)-diene-4,14-dione
PubChem CID: 162973223
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6S,8R,10R,11Z)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-11,13(16)-diene-4,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRUYMRSAKYIRAE-PVQSHMGLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.341 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.511 |
| Compound Name | (1R,2R,6S,8R,10R,11Z)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-11,13(16)-diene-4,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3468864 |
| Inchi | InChI=1S/C15H14O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h3-5,9-12H,1,6H2,2H3/b4-3-/t9-,10+,11-,12+,15-/m1/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H]([C@H]4C=C(/C=C\[C@H]1O2)C(=O)O4)C(=C)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients