6-[(1R,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
PubChem CID: 5319444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(1R,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQXANAYBQDKOBU-QSTLKDOJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.456 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.752 |
| Compound Name | 6-[(1R,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6861622 |
| Inchi | InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12?,13-,15+,16?/m1/s1 |
| Smiles | CC(CC(=O)C=C(C)C)[C@H]1C[C@@H](C(C=C1)(C)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients