(3aS,4R,5Z,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde
PubChem CID: 145956837
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| Compound Synonyms | CHEMBL4164130 |
|---|---|
| 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 | 3.0 |
| Iupac Name | (3aS,4R,5Z,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LIJQWAJRNJAWDC-NPMVWJTBSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.302 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.413 |
| Compound Name | (3aS,4R,5Z,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-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 | -2.1939902 |
| Inchi | InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6-,11-5+/t10?,12-,13+,14+/m1/s1 |
| Smiles | CC1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2O)/C)/C=O)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients