2-[(2S)-2-hydroxypentyl]-7-methoxy-4-oxochromene-5-carboxylic acid
PubChem CID: 163044921
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2S)-2-hydroxypentyl]-7-methoxy-4-oxochromene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSFAYPJLJAJJPJ-VIFPVBQESA-N |
| Fcsp3 | 0.375 |
| Logs | -3.09 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.325 |
| Compound Name | 2-[(2S)-2-hydroxypentyl]-7-methoxy-4-oxochromene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 306.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4103104363636363 |
| Inchi | InChI=1S/C16H18O6/c1-3-4-9(17)5-11-7-13(18)15-12(16(19)20)6-10(21-2)8-14(15)22-11/h6-9,17H,3-5H2,1-2H3,(H,19,20)/t9-/m0/s1 |
| Smiles | CCC[C@@H](CC1=CC(=O)C2=C(C=C(C=C2O1)OC)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pometia Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients