(5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID: 11384429
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJGVMLPVUAXIQN-ZNYHDOEXSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.113 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.633 |
| Compound Name | (5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.707642000000001 |
| Inchi | InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3[C@@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients