Spiro[naphtho[2,3-b]furan-5(2H),2a(2)-oxiran]-2-one, 4,4a,6,8a,9,9a-hexahydro-6-hydroxy-3,8a-dimethyl-, (2a(2)R,4aR,6R,8aS,9aS)-
PubChem CID: 54763989
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3594245, DTXSID201104592, 1346458-51-2, Spiro[naphtho[2,3-b]furan-5(2H),2a(2)-oxiran]-2-one, 4,4a,6,8a,9,9a-hexahydro-6-hydroxy-3,8a-dimethyl-, (2a(2)R,4aR,6R,8aS,9aS)- |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR,5R,6R,8aS,9aS)-6-hydroxy-3,8a-dimethylspiro[4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AISWISKDODQMAG-PRSHDEELSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.089 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.433 |
| Compound Name | Spiro[naphtho[2,3-b]furan-5(2H),2a(2)-oxiran]-2-one, 4,4a,6,8a,9,9a-hexahydro-6-hydroxy-3,8a-dimethyl-, (2a(2)R,4aR,6R,8aS,9aS)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9198909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-8-9-5-11-14(2,6-10(9)19-13(8)17)4-3-12(16)15(11)7-18-15/h3-4,10-12,16H,5-7H2,1-2H3/t10-,11+,12+,14+,15-/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](C[C@@H]2OC1=O)(C=C[C@H]([C@]34CO4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all