2,8-Dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione
PubChem CID: 15628258
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMZMARJPDZSGFF-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.877 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.116 |
| Compound Name | 2,8-Dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4755777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3 |
| Smiles | CC12CCC3(C1(CC(=O)O2)C(C4(C3(COC4=O)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients