(5S,5aS,7R,8aR,9S)-5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID: 14488475
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| Compound Synonyms | DTXSID80904214 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,5aS,7R,8aR,9S)-5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBKIEMOKQWYZOA-ONAWRNRTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.425 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.288 |
| Compound Name | (5S,5aS,7R,8aR,9S)-5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2094832 |
| Inchi | InChI=1S/C15H22O5/c1-14(7-16)3-9-11(5-14)15(2,19)4-8-10(12(9)17)6-20-13(8)18/h9,11-12,16-17,19H,3-7H2,1-2H3/t9-,11+,12+,14-,15+/m1/s1 |
| Smiles | C[C@]1(C[C@@H]2[C@H](C1)[C@@](CC3=C([C@H]2O)COC3=O)(C)O)CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients