(2R,3R)-2,5,7-trihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
PubChem CID: 162895118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,5,7-trihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEAXKVGKQLXEGB-SJORKVTESA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.728 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.811 |
| Compound Name | (2R,3R)-2,5,7-trihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.40571119999999994 |
| Inchi | InChI=1S/C17H12O7/c18-8-2-10(19)14-13(3-8)24-16(21)17(15(14)20)5-7-1-11-12(4-9(7)17)23-6-22-11/h1-4,16,18-19,21H,5-6H2/t16-,17+/m1/s1 |
| Smiles | C1C2=CC3=C(C=C2[C@@]14[C@@H](OC5=CC(=CC(=C5C4=O)O)O)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients