[(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] 2-methylprop-2-enoate
PubChem CID: 162865247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| 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] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBOLKRSAKMGLTQ-XRJAEYSFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -0.549 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.294 |
| 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] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5119722000000015 |
| Inchi | InChI=1S/C21H26O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,15,17-18H,1,6-9H2,2-5H3/t11-,15+,17+,18+,21-/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)C(=C)C |
| Nring | 1.0 |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients