(5aR,8aR,9R)-4-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID: 134151269
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| Compound Synonyms | CHEMBL3964168 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,8aR,9R)-4-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWXCAOZAIWPIJR-PDSMFRHLSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.284 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.897 |
| Compound Name | (5aR,8aR,9R)-4-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.466742800000001 |
| Inchi | InChI=1S/C22H20O8/c1-24-14-4-10(5-15-20(14)29-8-27-15)17-12-6-16-21(30-9-28-16)19(25-2)13(12)3-11-7-26-22(23)18(11)17/h4-6,11,17-18H,3,7-9H2,1-2H3/t11-,17+,18-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=C(C6=C(C=C35)OCO6)OC)COC4=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients