(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
PubChem CID: 162868276
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| 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 | 1.0 |
| Iupac Name | (2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCBFKVBQHXJRCX-LLVKDONJSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.707591884210526 |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3/t11-/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients