(5E)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
PubChem CID: 101675311
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5E)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOGDMMIESMJKJI-HCBUYMGTSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -1.847 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.267 |
| Compound Name | (5E)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2158358000000007 |
| Inchi | InChI=1S/C18H25NO4/c1-10-14-12-6-4-8-19(12)9-5-7-13(14)22-16(10)17-15(21-3)11(2)18(20)23-17/h10,12-14H,4-9H2,1-3H3/b17-16+/t10-,12-,13+,14+/m0/s1 |
| Smiles | C[C@H]\1[C@@H]2[C@@H]3CCCN3CCC[C@H]2O/C1=C/4\C(=C(C(=O)O4)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients