Xuelianlactone
PubChem CID: 147111
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| Compound Synonyms | Xuelianlactone, 107259-46-1, (3R,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one, DTXSID80147982, Azuleno(4,5-b)furan-2(3H)-one, decahydro-4-hydroxy-3-methyl-6,9-bis(methylene)-, (3R-(3alpha,3abeta,4alpha,6abeta,9abeta,9balpha))-, DTXCID2070473, AKOS040754474 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHUPGVCFEGYWMI-QQOHENMQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.597 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.071 |
| Compound Name | Xuelianlactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4820964 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h9-14,16H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](CC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients