[(3aR,4R,5E,7Z,10Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID: 10336745
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4R,5E,7Z,10Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOLGCPLAINMHSM-KTCZLOIDSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.393 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.646 |
| Compound Name | [(3aR,4R,5E,7Z,10Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.350556 |
| Inchi | InChI=1S/C19H22O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h5,7-11,15-17H,4,6H2,1-3H3/b7-5-,12-8-,14-9+/t15-,16-,17+/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](/C=C(\C=C/C1)/C=O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Theophrasti (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Audouinia Tentaculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nepenthes Thorelii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ranunculus Sardous (Plant) Rel Props:Source_db:cmaup_ingredients