(1R,2S,3R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,2,3,8-tetrol
PubChem CID: 134145504
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| Compound Synonyms | CHEMBL3943996 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,3R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,2,3,8-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVGRFFQYJBPQCV-CEXWTWQISA-N |
| Fcsp3 | 0.2 |
| Logs | -3.481 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.969 |
| Compound Name | (1R,2S,3R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,2,3,8-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.532005015384615 |
| Inchi | InChI=1S/C20H16O6/c21-12-7-3-6-11-16(12)17(22)18(23)19(24)20(11)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,21-24H/t17-,18+,19-/m1/s1 |
| Smiles | C1=CC2=C3C(=C1)OC4([C@@H]([C@H]([C@@H](C5=C4C=CC=C5O)O)O)O)OC3=CC=C2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients