clauslactone J
PubChem CID: 44558958
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| Compound Synonyms | clauslactone J, CHEMBL485784 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[[3-[[4-(hydroxymethyl)-5-oxo-2H-furan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SREZIYPRWBLGDH-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.279 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.224 |
| Compound Name | clauslactone J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0700605846153852 |
| Inchi | InChI=1S/C19H18O7/c1-19(8-14-6-12(9-20)18(22)24-14)16(26-19)10-23-13-4-2-11-3-5-17(21)25-15(11)7-13/h2-7,14,16,20H,8-10H2,1H3 |
| Smiles | CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4C=C(C(=O)O4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients