(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
PubChem CID: 54671717
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| Compound Synonyms | CHEBI:69332, (1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide, 11Beta,13-Dihydrocarpesiolin, CHEMBL1911135, DTXSID101115867, Q27137674, (3R,3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-3,4a,8-trimethyldecahydroazuleno[6,5-b]furan-2,5-dione, 1333396-74-9, Azuleno[6,5-b]furan-2,5-dione, decahydro-4-hydroxy-3,4a,8-trimethyl-, (3R,3aS,4S,4aR,7aS,8R,9aS)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWZYMGJOEZRREO-WGOPJJQISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.292 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.83 |
| Compound Name | (1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4299893999999993 |
| Inchi | InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1CCC3=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Falconeri (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all