15,16-Epoxy-12-Oxo-8(17),13(16),14-labdatrien-20,19-olide
PubChem CID: 5478978
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL477939, [2-(3-furyl)-2-oxo-ethyl]-methyl-methylene-[?]one, 15,16-Epoxy-12-Oxo-8(17),13(16),14-labdatrien-20,19-olide |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,6R,7R)-2-[2-(furan-3-yl)-2-oxoethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMJRZYRMOZZOKA-WSTLGDPDSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.47 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.141 |
| Compound Name | 15,16-Epoxy-12-Oxo-8(17),13(16),14-labdatrien-20,19-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.785296266666667 |
| Inchi | InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3/t15-,17-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=O)C4=COC=C4)C(=O)OC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Potamogeton Natans (Plant) Rel Props:Source_db:cmaup_ingredients