(1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
PubChem CID: 162998508
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPOVKVBQFPRPNH-LNGDSTGCSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.465 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.161 |
| Compound Name | (1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.72735062857143 |
| Inchi | InChI=1S/C21H24O7/c1-5-6-13-16-11(2)17(12-7-8-14-15(9-12)27-10-26-14)21(25-4,19(16)22)28-20(23)18(13)24-3/h5,7-9,11,16-17,19,22H,1,6,10H2,2-4H3/t11-,16-,17-,19+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H]([C@@]([C@H]1C3=CC4=C(C=C3)OCO4)(OC(=O)C(=C2CC=C)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients