methyl (5R,6R,7R)-5'-(furan-3-yl)-4-methyl-2',11-dioxospiro[12-oxatricyclo[5.3.2.01,6]dodec-9-ene-5,3'-oxolane]-10-carboxylate
PubChem CID: 5316140
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (5R,6R,7R)-5'-(furan-3-yl)-4-methyl-2',11-dioxospiro[12-oxatricyclo[5.3.2.01,6]dodec-9-ene-5,3'-oxolane]-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUKMRHUFXQHPKW-CHTBWOBHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.448 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.347 |
| Compound Name | methyl (5R,6R,7R)-5'-(furan-3-yl)-4-methyl-2',11-dioxospiro[12-oxatricyclo[5.3.2.01,6]dodec-9-ene-5,3'-oxolane]-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6251228571428586 |
| Inchi | InChI=1S/C21H22O7/c1-11-5-7-20-13(17(22)25-2)3-4-14(27-18(20)23)16(20)21(11)9-15(28-19(21)24)12-6-8-26-10-12/h3,6,8,10-11,14-16H,4-5,7,9H2,1-2H3/t11?,14-,15?,16+,20?,21-/m1/s1 |
| Smiles | CC1CCC23[C@@H]([C@@]14CC(OC4=O)C5=COC=C5)[C@@H](CC=C2C(=O)OC)OC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients