(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID: 641786
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| Compound Synonyms | Crocusatin K, Crocusatin-K, CHEMBL446756, (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde, BDBM50250531 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713 |
| Iupac Name | (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDOIHIWSLMXTHV-BDAKNGLRSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.635 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.426 |
| Compound Name | (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde |
| 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 | -0.9918569999999998 |
| Inchi | InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1 |
| Smiles | CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all