(1'aR,2'R,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol
PubChem CID: 9884095
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| Compound Synonyms | CHEMBL153990, SCH-53823 |
|---|---|
| Topological Polar Surface Area | 71.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1'aR,2'R,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDSAIJZBOBVWLA-GUDVDZBRSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.998 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.98 |
| Compound Name | (1'aR,2'R,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.062227400000001 |
| Inchi | InChI=1S/C20H14O5/c21-12-7-3-6-11-16(12)17(22)18-19(23-18)20(11)24-13-8-1-4-10-5-2-9-14(25-20)15(10)13/h1-9,17-19,21-22H/t17-,18-,19-/m1/s1 |
| Smiles | C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@@H](C6=C4C=CC=C6O)O)OC3=CC=C2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients