(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one
PubChem CID: 162929576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHZFYNOZQWGAQX-ZTFGCOKTSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.754 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.733 |
| Compound Name | (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.901003999999999 |
| Inchi | InChI=1S/C18H28O2/c1-13-7-6-8-14(2)18(13,5)10-9-17(4)12-16(19)11-15(3)20-17/h7,11,14H,6,8-10,12H2,1-5H3/t14-,17-,18-/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@@]1(C)CC[C@@]2(CC(=O)C=C(O2)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Parvifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients