[(3aR,4R,6E,9S,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID: 162879688
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPPJRRHVTZBWTQ-IUWJMTMHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.269 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.587 |
| Compound Name | [(3aR,4R,6E,9S,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.696183800000001 |
| Inchi | InChI=1S/C21H28O6/c1-11(2)20(23)26-17-9-12(3)7-8-16(25-15(6)22)13(4)10-18-19(17)14(5)21(24)27-18/h7,10-11,16-19H,5,8-9H2,1-4,6H3/b12-7+,13-10-/t16-,17+,18-,19+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@H]2[C@@H]([C@@H](C1)OC(=O)C(C)C)C(=C)C(=O)O2)/C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinodaphne Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients