(4aS,5S,8aS,9aR)-5-hydroxy-9a-methoxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 163050503
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,8aS,9aR)-5-hydroxy-9a-methoxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWKVFTSXSNTDJB-QCEMKRCNSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.713 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.013 |
| Compound Name | (4aS,5S,8aS,9aR)-5-hydroxy-9a-methoxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6777568 |
| Inchi | InChI=1S/C16H24O4/c1-10-11-8-12-14(2,6-5-7-15(12,3)18)9-16(11,19-4)20-13(10)17/h12,18H,5-9H2,1-4H3/t12-,14-,15-,16+/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@@](CCC[C@]3(C)O)(C[C@]2(OC1=O)OC)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