(3S,5R)-3-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(2-hydroxypropan-2-yl)-2-oxooxolane-3-carboxylic acid
PubChem CID: 145951353
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| Compound Synonyms | CHEMBL4171711 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5R)-3-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(2-hydroxypropan-2-yl)-2-oxooxolane-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HINWYXNIHXIIOY-GIHMMQTOSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.641 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.64 |
| Compound Name | (3S,5R)-3-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(2-hydroxypropan-2-yl)-2-oxooxolane-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0205034 |
| Inchi | InChI=1S/C14H20O7/c1-12(2,19)8-6-14(10(16)17,11(18)20-8)7-5-9(15)21-13(7,3)4/h7-8,19H,5-6H2,1-4H3,(H,16,17)/t7-,8+,14-/m0/s1 |
| Smiles | CC1([C@H](CC(=O)O1)[C@@]2(C[C@@H](OC2=O)C(C)(C)O)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients