Botryosphaerilactone C
PubChem CID: 102161308
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| Compound Synonyms | Botryosphaerilactone C, (3S,4R,5R)-4-[[(2R,3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one, (3S,4R,5R)-4-(((2R,3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-yl)oxymethyl)-3,5-dimethyloxolan-2-one, CHEBI:201152 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4R,5R)-4-[[(2R,3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GGZMQQUHNRCSRE-QJUBZYJZSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -1.734 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.359 |
| Compound Name | Botryosphaerilactone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2284141999999996 |
| Inchi | InChI=1S/C14H24O5/c1-7-12(10(4)18-13(7)16)6-17-14-8(2)11(5-15)9(3)19-14/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,12-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](O[C@H]1OC[C@H]2[C@@H](C(=O)O[C@@H]2C)C)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients