2-[(2R,3S)-3-hydroxy-2,4,6-trimethyl-1-oxo-2,3-dihydroinden-5-yl]acetic acid
PubChem CID: 162912772
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,3S)-3-hydroxy-2,4,6-trimethyl-1-oxo-2,3-dihydroinden-5-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEBOZHKBHBHNNZ-RTHLEPHNSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.561 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.882 |
| Compound Name | 2-[(2R,3S)-3-hydroxy-2,4,6-trimethyl-1-oxo-2,3-dihydroinden-5-yl]acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3255902666666666 |
| Inchi | InChI=1S/C14H16O4/c1-6-4-10-12(14(18)8(3)13(10)17)7(2)9(6)5-11(15)16/h4,8,14,18H,5H2,1-3H3,(H,15,16)/t8-,14-/m0/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C(C1=O)C=C(C(=C2C)CC(=O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calystegia Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients