(3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
PubChem CID: 5317554
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIPQDOWYNRWNGN-WSFKTYETSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.656 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.021 |
| Compound Name | (3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8515030888888897 |
| Inchi | InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=CC6=C(C=C5)OCO6 |
| 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 Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Kuroiwae (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients