[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-acetyloxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate
PubChem CID: 162969751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-acetyloxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASFJLXDTSOQTGS-LHPNVNLSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.302 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.108 |
| Compound Name | [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-acetyloxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5591730000000013 |
| Inchi | InChI=1S/C21H24O8/c1-9-5-13(28-19(24)20(4)7-25-20)15-10(2)18(23)29-17(15)16-12(9)6-14(27-11(3)22)21(16)8-26-21/h12-17H,1-2,5-8H2,3-4H3/t12-,13-,14-,15+,16-,17-,20-,21+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@]13CO3)[C@@H]4[C@@H]([C@H](CC2=C)OC(=O)[C@@]5(CO5)C)C(=C)C(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients