[(1R,2R,4S,10R)-12-(acetyloxymethyl)-4-methyl-8-methylidene-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
PubChem CID: 162993770
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 | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4S,10R)-12-(acetyloxymethyl)-4-methyl-8-methylidene-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 | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGRXLBAUHIVAEZ-FLTJSSMESA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.474 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.291 |
| Compound Name | [(1R,2R,4S,10R)-12-(acetyloxymethyl)-4-methyl-8-methylidene-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 | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4994730000000014 |
| Inchi | InChI=1S/C21H24O8/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/h15,17-18H,1,3,6-9H2,2,4-5H3/t15-,17-,18-,21+/m1/s1 |
| Smiles | CC(=C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2([C@H](O2)[C@H]3C1=C(C(=O)O3)COC(=O)C)C |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients