Shizukolidol
PubChem CID: 91884869
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| Compound Synonyms | Shizukolidol, 90332-92-6, (4AR,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-2(4H)-one, CHEMBL4163843, DTXSID501119566, AKOS032948818, FS-9139, (4aR,5R,8aR)-4a,5,6,7,8,8a-Hexahydro-5-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-2(4H)-one, (4aR,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one, (4AR,5R,8AR)-5-HYDROXY-3,5,8A-TRIMETHYL-4H,4AH,6H,7H,8H-NAPHTHO[2,3-B]FURAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SILRZHXBWKFKMJ-BPLDGKMQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.436 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.349 |
| Compound Name | Shizukolidol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7655963999999997 |
| Inchi | InChI=1S/C15H20O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h8,12,17H,4-7H2,1-3H3/t12-,14-,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@](CCC[C@@]3(C)O)(C=C2OC1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients