(5E,9E,11aS)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
PubChem CID: 44593362
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| Compound Synonyms | 38146-68-8, CHEMBL450885, DTXSID001137543, (5E,9E,11aS)-7,8,11,11a-Tetrahydro-3,6,10-trimethylcyclodeca[b]furan-2(4H)-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5E,9E,11aS)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLGKCOCDZZQQLY-HSLDFMSTSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.662 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.345 |
| Compound Name | (5E,9E,11aS)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8617025999999997 |
| Inchi | InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+/t14-/m0/s1 |
| Smiles | C/C/1=C\CC2=C(C(=O)O[C@H]2C/C(=C/CC1)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vepris Punctata (Plant) Rel Props:Source_db:cmaup_ingredients