Decarboxydihydrocitrinone
PubChem CID: 101786840
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| Compound Synonyms | Decarboxydihydrocitrinone, (3r,4s)-6,8-dihydroxy-3,4,5-trimethylisochroman-1-one, (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-1-one, CHEMBL3609765, CHEBI:203279, 908608-58-2 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPEPKULENIXILK-IYSWYEEDSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.957 |
| Compound Name | Decarboxydihydrocitrinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2467879999999996 |
| Inchi | InChI=1S/C12H14O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4-5,7,13-14H,1-3H3/t5-,7-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC(=O)C2=C(C=C(C(=C12)C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients