(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID: 14021502
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| Compound Synonyms | CHEMBL3593379 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRMJVTYQUFNCJQ-RPMKOLLGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.763 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.006 |
| Compound Name | (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4820963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h4,8,11-13,17H,2,5-7H2,1,3H3/t8-,11+,12+,13+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@@H]3C1=CC[C@@]3(C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients