2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid
PubChem CID: 21676270
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| Compound Synonyms | C24H26O7 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMGKTOJVNILBOX-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.358 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.13 |
| Compound Name | 2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.548018483870968 |
| Inchi | InChI=1S/C24H26O7/c1-2-3-4-5-6-7-14-8-17(26)12-21-22(14)20(28)13-18(31-21)10-15-9-16(25)11-19(27)23(15)24(29)30/h8-9,11-13,25-27H,2-7,10H2,1H3,(H,29,30) |
| Smiles | CCCCCCCC1=C2C(=CC(=C1)O)OC(=CC2=O)CC3=C(C(=CC(=C3)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients