(3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
PubChem CID: 162850987
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVDCMKYALKIZID-YOBAHCRPSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.461 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.816 |
| Compound Name | (3S,3aS,6E,9S,10E,11aS)-9-hydroxy-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1057902000000004 |
| Inchi | InChI=1S/C15H20O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7-8,10,12-14,17H,3,5-6H2,1-2H3/b9-7+,11-4+/t10-,12-,13-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC/C(=C\C[C@@H](/C(=C/[C@H]2OC1=O)/C)O)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nemorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients