[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 101320302
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRZIRCKBDMOKBF-ZXLUBNEZSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.996 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.052 |
| Compound Name | [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6021490000000003 |
| Inchi | InChI=1S/C19H24O6/c1-9(2)16(20)24-12-8-10(3)19(23)7-6-18(5,22)15(19)14-13(12)11(4)17(21)25-14/h6-7,9,12-15,22-23H,3-4,8H2,1-2,5H3/t12-,13-,14+,15+,18+,19-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1CC(=C)[C@@]2(C=C[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients