7-[(2R)-2,3-dihydroxy-3-methylbutoxy]chromen-2-one
PubChem CID: 163085152
Connections displayed (default: 10).
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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 | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHSFVCDUBWHKCG-GFCCVEGCSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.444 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.178 |
| Compound Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2952910842105263 |
| Inchi | InChI=1S/C14H16O5/c1-14(2,17)12(15)8-18-10-5-3-9-4-6-13(16)19-11(9)7-10/h3-7,12,15,17H,8H2,1-2H3/t12-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=CC2=C(C=C1)C=CC(=O)O2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Gnidium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients