Radicinol
PubChem CID: 6442696
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| Compound Synonyms | Radicinol, 65647-66-7, (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one, (2S)-3,4-Dihydro-3alpha,4beta-dihydroxy-2beta-methyl-7-[(E)-1-propenyl]-2H,5H-pyrano[4,3-b]pyran-5-one, (7S,8S,9S)-7,8-Dihydroxy-9-methyl-3-((E)-prop-1-enyl)-4,10-dioxabicyclo(4.4.0)deca-2,11-dien-5-one, (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-((E)-prop-1-enyl)-3,4-dihydro-2H-pyrano(3,2-c)pyran-5-one, HY-137938, CS-0143045 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C12H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMDHRYWEFJLSJF-AVJAUVGNSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.26 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.507 |
| Compound Name | Radicinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.35305827058823525 |
| Inchi | InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1 |
| Smiles | C/C=C/C1=CC2=C([C@@H]([C@H]([C@@H](O2)C)O)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panzerina Lanata (Plant) Rel Props:Source_db:cmaup_ingredients