4-(2-Heptanoyl-4,6-dihydroxybenzoyl)oxy-2-hydroxy-6-pentylbenzoic acid
PubChem CID: 163008399
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-heptanoyl-4,6-dihydroxybenzoyl)oxy-2-hydroxy-6-pentylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAZIREYQKLPBSI-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.037 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.817 |
| Compound Name | 4-(2-Heptanoyl-4,6-dihydroxybenzoyl)oxy-2-hydroxy-6-pentylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.800387270588237 |
| Inchi | InChI=1S/C26H32O8/c1-3-5-7-9-11-20(28)19-13-17(27)14-21(29)24(19)26(33)34-18-12-16(10-8-6-4-2)23(25(31)32)22(30)15-18/h12-15,27,29-30H,3-11H2,1-2H3,(H,31,32) |
| Smiles | CCCCCCC(=O)C1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maesa Indica (Plant) Rel Props:Source_db:cmaup_ingredients