(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione
PubChem CID: 11076242
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| Compound Synonyms | (3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione, 112823-72-0, parishin-a, CHEMBL463602, SCHEMBL1698257 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAESSFVRXUTLPW-FMRSBHEDSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.272 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.801 |
| Compound Name | (3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7560909999999996 |
| Inchi | InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1 |
| Smiles | CC1=C2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:npass_chem_all