(1R,3aR,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
PubChem CID: 101393513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H14O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APOQDYUENSVQGT-BDXSIMOUSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.735 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.957 |
| Compound Name | (1R,3aR,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7626516571428583 |
| Inchi | InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)[C@H]3[C@H]4[C@H]([C@@H](OC4=O)C5=CC6=C(C=C5)OCO6)C(=O)O3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dracaena Concinna (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Kuroiwae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients