[(3aR,4R,6aR,9S,9aS,9bS)-6-formyl-9-hydroxy-9-(hydroxymethyl)-3-methylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 12136663
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6aR,9S,9aS,9bS)-6-formyl-9-hydroxy-9-(hydroxymethyl)-3-methylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBLRXGNZYCTPBS-LFMDGEQZSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.47 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.927 |
| Compound Name | [(3aR,4R,6aR,9S,9aS,9bS)-6-formyl-9-hydroxy-9-(hydroxymethyl)-3-methylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0842428 |
| Inchi | InChI=1S/C19H24O7/c1-9(2)17(22)25-13-6-11(7-20)12-4-5-19(24,8-21)15(12)16-14(13)10(3)18(23)26-16/h6-7,9,12-16,21,24H,3-5,8H2,1-2H3/t12-,13+,14+,15-,16-,19+/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1C=C([C@@H]2CC[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CO)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients