[(5E,8S)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
PubChem CID: 162880783
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5E,8S)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIAGREYUICSQGX-APQLGWMJSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.374 |
| Compound Name | [(5E,8S)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5722320000000005 |
| Inchi | InChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3/b11-5+,12-8?/t15-/m0/s1 |
| Smiles | C/C/1=C\CC2=C(CC(=C[C@H](C1)OC(=O)C)C)OC=C2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients