[(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] 2-(acetyloxymethyl)prop-2-enoate
PubChem CID: 76335787
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| Compound Synonyms | CHEMBL3112736 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| 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] 2-(acetyloxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGNNWXPKLOJCAU-HQZQWKOLSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.983 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.578 |
| 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] 2-(acetyloxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1022086000000018 |
| Inchi | InChI=1S/C23H26O8/c1-10-7-18(30-22(26)11(2)9-28-14(5)24)20-13(4)23(27)31-21(20)19-12(3)17(8-16(10)19)29-15(6)25/h16-21H,1-4,7-9H2,5-6H3/t16-,17-,18-,19-,20+,21+/m0/s1 |
| Smiles | CC(=O)OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)OC(=O)C |
| 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;npass_chem_all