[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-acetyloxy-3-chloro-2-methylpropanoate
PubChem CID: 162996547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-acetyloxy-3-chloro-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H27ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOFSCUKKFCFXNG-XQYIGHIWSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.66 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.165 |
| Compound Name | [(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-acetyloxy-3-chloro-2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 466.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.139 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.611766800000002 |
| Inchi | InChI=1S/C23H27ClO8/c1-10-7-17(30-22(28)23(6,9-24)32-14(5)26)19-12(3)21(27)31-20(19)18-11(2)16(8-15(10)18)29-13(4)25/h15-20H,1-3,7-9H2,4-6H3/t15-,16-,17-,18-,19+,20+,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H]([C@H](CC2=C)OC(=O)[C@@](C)(CCl)OC(=O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients