[(3aS,6S,6aR)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
PubChem CID: 11249569
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,6S,6aR)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDWKBCKXTIIDOK-JAEOQHMISA-N |
| Fcsp3 | 0.5 |
| Logs | -4.637 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.872 |
| Compound Name | [(3aS,6S,6aR)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.157571810526319 |
| Inchi | InChI=1S/C26H28O12/c1-12(27)38-26-9-33-20(18-14(28-2)6-16-21(23(18)30-4)36-10-34-16)13(26)8-32-25(26)19-15(29-3)7-17-22(24(19)31-5)37-11-35-17/h6-7,13,20,25H,8-11H2,1-5H3/t13-,20+,25?,26-/m1/s1 |
| Smiles | CC(=O)O[C@]12CO[C@@H]([C@H]1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coreopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phryma Leptostachya (Plant) Rel Props:Source_db:cmaup_ingredients