(3aR,5S,6S,8R,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID: 102408121
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5S,6S,8R,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJZRCZNNCFCMSY-CEGJCCPISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.368 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.252 |
| Compound Name | (3aR,5S,6S,8R,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5858902 |
| Inchi | InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h7,9,11-12,16,18H,2,4-6H2,1,3H3/t7-,9+,11-,12+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](CC3=C1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 |
| Nring | 5.0 |
| 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 Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients