Smyrindiol
PubChem CID: 92261439
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| Compound Synonyms | Smyrindiol, Smirindiol, Smyrindiol, (+)-, (+)-3'-Hydroxymarmesin, (2'S,3'R)-3'-Hydroxy marmesin, 75X957W22U, UNII-75X957W22U, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-3-hydroxy-2-(1-hydroxy-1-methylethyl)-, (2S,3R)-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-3-hydroxy-2-(1-hydroxy-1-methylethyl)-, (2S-cis)-, 87725-60-8, (2S,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one, (2S,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, Q27266417 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIQSGHBQRRSBCN-OLZOCXBDSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.131 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.817 |
| Compound Name | Smyrindiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5752918842105257 |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)13-12(16)8-5-7-3-4-11(15)18-9(7)6-10(8)19-13/h3-6,12-13,16-17H,1-2H3/t12-,13+/m1/s1 |
| Smiles | CC(C)([C@@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients