(1S,6S,7R,8S,9R)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-6-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
PubChem CID: 162853142
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,7R,8S,9R)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-6-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUHQIKDZBFIBHL-RDMVSMOGSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.279 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.645 |
| Compound Name | (1S,6S,7R,8S,9R)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-6-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 | -4.03605062857143 |
| Inchi | InChI=1S/C21H24O7/c1-5-8-20-10-16(24-3)18(22)28-21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19-,20-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@]2([C@@H]([C@@]1(C=C(C(=O)O2)OC)CC=C)O)OC)C3=CC4=C(C=C3)OCO4 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients