5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
PubChem CID: 15600080
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKIWFOHCRIPCJO-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.328 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.0 |
| Compound Name | 5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5180715999999999 |
| Inchi | InChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3 |
| Smiles | CC1CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients