(6S,8S,9E,11aR)-11a-hydroxy-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-2,4-dione
PubChem CID: 101574643
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,8S,9E,11aR)-11a-hydroxy-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUMMQJKQFLFFLC-ZSLZYIOXSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.727 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.779 |
| Compound Name | (6S,8S,9E,11aR)-11a-hydroxy-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-2,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1911514 |
| Inchi | InChI=1S/C16H22O5/c1-9-5-12(20-4)6-10(2)8-16(19)14(13(17)7-9)11(3)15(18)21-16/h6,9,12,19H,5,7-8H2,1-4H3/b10-6+/t9-,12-,16+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](/C=C(/C[C@@]2(C(=C(C(=O)O2)C)C(=O)C1)O)\C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients