(3S)-5,7-dihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
PubChem CID: 133561796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | True |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAXOGBBWXWKZKR-QGZVFWFLSA-N |
| Fcsp3 | 0.2352941176470588 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3S)-5,7-dihydroxyspiro[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 | 312.063 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6502043565217397 |
| Inchi | InChI=1S/C17H12O6/c18-9-2-11(19)15-14(3-9)21-6-17(16(15)20)5-8-1-12-13(4-10(8)17)23-7-22-12/h1-4,18-19H,5-7H2/t17-/m1/s1 |
| Smiles | C1C2=CC3=C(C=C2[C@]14COC5=CC(=CC(=C5C4=O)O)O)OCO3 |
| 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