[(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
PubChem CID: 5320534
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| Topological Polar Surface Area | 100.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H22O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXBGSWYZVZJURE-IOHJPFMUSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -5.196 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.11 |
| Compound Name | [(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.111388709090911 |
| Inchi | InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15?,21?,22-,23?/m1/s1 |
| Smiles | CC(=O)OC12COC(C1CO[C@@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients