(1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide
PubChem CID: 54671714
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| Compound Synonyms | CHEBI:69325, (1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide, CHEMBL1911128, DTXSID401104186, Q27137667, (3aR,4S,6R,6aR,9aR,9bS)-4-hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione, 1333396-68-1, Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-4-hydroxy-6,9a-dimethyl-3-methylene-, (3aR,4S,6R,6aR,9aR,9bS)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4S,6R,6aR,9aR,9bS)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOWQDAQVNAATGF-GSNHZRAGSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.674 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.113 |
| Compound Name | (1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3843909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h4-5,7,9-10,12-13,16H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]2[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C)O |
| 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