Racemosalactone B
PubChem CID: 71665530
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| Compound Synonyms | Racemosalactone B, CHEMBL2332650 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aS,5R,6S,8aR,9aR)-3-(chloromethyl)-3,6-dihydroxy-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H21ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICYIFIDGGPYODD-IINRNDIRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.386 |
| Compound Name | Racemosalactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.113 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.78 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5208483999999998 |
| Inchi | InChI=1S/C15H21ClO4/c1-8-9-5-10-12(20-13(18)15(10,19)7-16)6-14(9,2)4-3-11(8)17/h5,8,10-12,17,19H,3-4,6-7H2,1-2H3/t8-,10+,11+,12-,14-,15-/m1/s1 |
| Smiles | C[C@H]1[C@H](CC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@]3(CCl)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients