(1S,2R,6S,7S,8R)-6-[2-(furan-3-yl)-2-hydroxyethyl]-1-hydroxy-2,6-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene-5-carboxylic acid
PubChem CID: 145973360
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| Compound Synonyms | CHEMBL4175984 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,6S,7S,8R)-6-[2-(furan-3-yl)-2-hydroxyethyl]-1-hydroxy-2,6-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STMGFNKQIHIAJP-LLYWRQJISA-N |
| Fcsp3 | 0.5 |
| Logs | -2.601 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.642 |
| Compound Name | (1S,2R,6S,7S,8R)-6-[2-(furan-3-yl)-2-hydroxyethyl]-1-hydroxy-2,6-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9414488370370373 |
| Inchi | InChI=1S/C20H22O7/c1-18(9-13(21)11-5-8-26-10-11)12(16(22)23)3-6-19(2)15(18)14-4-7-20(19,25)17(24)27-14/h3-5,7-8,10,13-15,21,25H,6,9H2,1-2H3,(H,22,23)/t13?,14-,15+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CC=C([C@@]([C@@H]1[C@H]3C=C[C@]2(C(=O)O3)O)(C)CC(C4=COC=C4)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients