(1R,4R,5S,5'S,8S,9R,10R,12R)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2'-one
PubChem CID: 132487987
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| Compound Synonyms | CHEMBL4211844 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4R,5S,5'S,8S,9R,10R,12R)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMOFCPZJRXAEBO-MPUFNBLMSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.538 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.056 |
| Compound Name | (1R,4R,5S,5'S,8S,9R,10R,12R)-5'-(furan-3-yl)-1,4,5-trihydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.213350492307693 |
| Inchi | InChI=1S/C19H24O7/c1-10-6-19(23)15-12(2-3-14(20)18(15,22)9-25-19)17(10)7-13(26-16(17)21)11-4-5-24-8-11/h4-5,8,10,12-15,20,22-23H,2-3,6-7,9H2,1H3/t10-,12+,13+,14+,15-,17-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CC[C@@H]([C@@]3(CO2)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients