Dihydrocitrinone
PubChem CID: 163095
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| Compound Synonyms | Dihydrocitrinone, 65718-85-6, (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid, UNII-9I8K50016V, 9I8K50016V, CITRINONE, DIHYDRO-, DTXSID10215926, 1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans)-, (3R,4S)-3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-1H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 1H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-, (3R,4S)-, CHEMBL465858, MEGxm0_000092, ACon0_000322, ACon1_001305, DTXCID40138417, AKOS040734574, NCGC00180648-01, FD159002, BRD-K21191814-001-01-1, Q27272591, NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVVMDYGNIVXIIG-INEUFUBQSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.187 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.15 |
| Compound Name | Dihydrocitrinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4539280105263157 |
| Inchi | InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cosmos Bipinnatus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Maderaspatensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all