[7,8-Diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 5318879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7,8-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHRWDAIABCKZRO-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.557 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.924 |
| Compound Name | [7,8-Diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.745639400000002 |
| Inchi | InChI=1S/C28H36O9/c1-16-12-13-22(36-25(32)20-10-8-7-9-11-20)27(15-33-17(2)29)24(35-19(4)31)23(34-18(3)30)21-14-28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3 |
| Smiles | CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients