4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID: 3581045
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| Topological Polar Surface Area | 81.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFKORKXLSJUYSS-UHFFFAOYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.639 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.101 |
| Compound Name | 4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5065610129032265 |
| Inchi | InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients