Caprariolide B
PubChem CID: 10610434
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| Compound Synonyms | caprariolide B, (3R,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro(4.5)dec-6-en-2-one, (3R,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one, CHEMBL488191, 309966-45-8 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,9R)-7-(furan-3-yl)-3,9-dimethyl-1-oxaspiro[4.5]dec-6-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDUFVPKWFQXSAZ-HFAKWTLXSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.804 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.029 |
| Compound Name | Caprariolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.201352755555556 |
| Inchi | InChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11-,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=C[C@]2(C1)C[C@H](C(=O)O2)C)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capraria Biflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all