(3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
PubChem CID: 24838285
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL21250486, AKOS037515206 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRLFUIXSXUASEX-VDJKQJETSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.905 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.074 |
| Compound Name | (3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.172175200000002 |
| Inchi | InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients