(4S,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-one
PubChem CID: 21631052
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZJPPPIUXJAURL-IONNQARKSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.004 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.176 |
| Compound Name | (4S,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.215357 |
| Inchi | InChI=1S/C10H16O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7,9,11,13H,5H2,1-3H3/t7-,9+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C(CC1=O)(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients