5-[(3S,3aR,6R,6aR)-6-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
PubChem CID: 67805702
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL9250390 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(3S,3aR,6R,6aR)-6-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQECZXIWZWURLO-WGPINCKBSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -6.175 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.219 |
| Compound Name | 5-[(3S,3aR,6R,6aR)-6-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 482.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.471721285714287 |
| Inchi | InChI=1S/C26H26O9/c1-3-19-21(33-11-31-19)5-13(1)23-15-7-29-25(17(15)9-27-23)35-26-18-10-28-24(16(18)8-30-26)14-2-4-20-22(6-14)34-12-32-20/h1-6,15-18,23-26H,7-12H2/t15-,16-,17-,18-,23+,24+,25+,26+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2O[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6)[C@H](O1)C7=CC8=C(C=C7)OCO8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients