2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
PubChem CID: 162961282
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXMBNHLTODQCTD-XMMPIXPASA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.623 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.878 |
| Compound Name | 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.523776000000001 |
| Inchi | InChI=1S/C24H28O8/c1-2-3-4-5-6-7-14-8-17(26)11-20-21(14)19(28)13-24(31,32-20)12-15-9-16(25)10-18(27)22(15)23(29)30/h8-11,25-27,31H,2-7,12-13H2,1H3,(H,29,30)/t24-/m1/s1 |
| Smiles | CCCCCCCC1=C2C(=O)C[C@](OC2=CC(=C1)O)(CC3=C(C(=CC(=C3)O)O)C(=O)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