(4R,5S)-4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID: 162858366
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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 | 255.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5S)-4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCPNLZBISLASNP-ZJUUUORDSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.331 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.319 |
| Compound Name | (4R,5S)-4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | -0.9981569999999997 |
| Inchi | InChI=1S/C10H16O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,9,12-13H,5H2,1-3H3/t9-,10+/m1/s1 |
| Smiles | CC(C)C1=C[C@H]([C@@](CC1=O)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients