[(1R,2R,4S,7E,10R)-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
PubChem CID: 162867574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4S,7E,10R)-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNXKNLMGZYVBLU-IADQORIBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.649 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.95 |
| Compound Name | [(1R,2R,4S,7E,10R)-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8474784000000013 |
| Inchi | InChI=1S/C21H26O7/c1-11(2)19(23)26-15-9-12(3)7-6-8-21(5)18(28-21)17-16(15)14(20(24)27-17)10-25-13(4)22/h7,15,17-18H,1,6,8-10H2,2-5H3/b12-7+/t15-,17-,18-,21+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)[C@H]3C(=C(C(=O)O3)COC(=O)C)[C@@H](C1)OC(=O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients