clauslactone C
PubChem CID: 10023398
Connections displayed (default: 10).
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| Compound Synonyms | clauslactone C, CHEMBL519868 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOTGCQAKGMYEPD-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.688 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.245 |
| Compound Name | clauslactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6933177142857154 |
| Inchi | InChI=1S/C19H20O9/c1-18(23,6-11-7-19(24,9-20)17(22)26-11)13-8-25-12-4-2-10-3-5-14(21)28-15(10)16(12)27-13/h2-5,11,13,20,23-24H,6-9H2,1H3 |
| Smiles | CC(CC1CC(C(=O)O1)(CO)O)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O |
| 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;npass_chem_all