Swerilactone G
PubChem CID: 46209850
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| Compound Synonyms | Swerilactone G, (1S,3S)-3-methyl-1-(1-oxoisochroman-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one, (6S,8S)-6-Methyl-8-(1-oxo-3,4-dihydro-1H-isochromen-5-yl)-4,5,6,8-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3-one |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOJREGNIFUJIKR-BTDLBPIBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.973 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.519 |
| Compound Name | Swerilactone G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7034328782608696 |
| Inchi | InChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1 |
| Smiles | C[C@H]1CC2=C(COC(=O)C2)[C@@H](O1)C3=C4CCOC(=O)C4=CC=C3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients