[(1R,2R,4S,8S,10R)-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 4-hydroxypent-3-enoate
PubChem CID: 163080882
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2R,4S,8S,10R)-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 4-hydroxypent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPVYXQIHBCMREG-OVASFXTKSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.575 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.615 |
| Compound Name | [(1R,2R,4S,8S,10R)-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 4-hydroxypent-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2856334000000014 |
| Inchi | InChI=1S/C22H28O9/c1-11-9-16(29-17(26)6-5-12(2)23)18-14(10-28-13(3)24)21(27)30-19(18)20-22(4,31-20)8-7-15(11)25/h5,11,16,19-20,23H,6-10H2,1-4H3/t11-,16+,19+,20+,22-/m0/s1 |
| Smiles | C[C@H]1C[C@H](C2=C(C(=O)O[C@H]2[C@@H]3[C@@](O3)(CCC1=O)C)COC(=O)C)OC(=O)CC=C(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients