[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
PubChem CID: 162977544
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZISNPAYLUAVSJ-UYTYNIKBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.055 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.993 |
| Compound Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4499180000000007 |
| Inchi | InChI=1S/C20H22O6/c1-9-4-5-13-10(2)6-14(25-20(23)12-7-15(21)24-8-12)17-11(3)19(22)26-18(17)16(9)13/h4,7,14-18,21H,3,5-6,8H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=C2CC=C([C@@H]2[C@@H]3[C@@H]([C@@H](C1)OC(=O)C4=C[C@@H](OC4)O)C(=C)C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients