(5aS,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
PubChem CID: 11047900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aS,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISCQYPPCSYRZOT-UPRAQXHNSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.707 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.776 |
| Compound Name | (5aS,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione |
| 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 | -4.0101428000000015 |
| Inchi | InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients