(1R,2R,3R,6S,8S,10R,12R)-12-hydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
PubChem CID: 101731027
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,3R,6S,8S,10R,12R)-12-hydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITFJPAQQKHMDBK-QEPGURRYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.244 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.904 |
| Compound Name | (1R,2R,3R,6S,8S,10R,12R)-12-hydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8788786 |
| Inchi | InChI=1S/C15H18O6/c1-6-12-9-3-7(14(18)19-9)8(16)4-11-15(2,21-11)5-10(12)20-13(6)17/h3,6,8-12,16H,4-5H2,1-2H3/t6-,8-,9-,10+,11-,12+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@H](O3)C[C@H](C4=C[C@H]2OC4=O)O)C)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients