(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
PubChem CID: 54671716
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| Compound Synonyms | CHEBI:69328, (1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide, CHEMBL1911131, DTXSID801106384, Q27137670, (3aS,4S,4aR,7R,7aS,8R,9aS)-4-hydroxy-7-methoxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione, 1333396-70-5, Azuleno[6,5-b]furan-2,5-dione, decahydro-4-hydroxy-7-methoxy-4a,8-dimethyl-3-methylene-, (3aS,4S,4aR,7R,7aS,8R,9aS)- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAIKGOKPMORPNZ-HFOVEJHBSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.8 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.618 |
| Compound Name | (1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0336514 |
| Inchi | InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all