(2S,3S,3aS,4R,7S,7aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-4-prop-2-enyl-3,3a,4,7-tetrahydro-2H-1-benzofuran-7a-ol
PubChem CID: 163020898
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,3aS,4R,7S,7aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-4-prop-2-enyl-3,3a,4,7-tetrahydro-2H-1-benzofuran-7a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRQWCFJPKXZLQT-SUVDPQIHSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.919 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.41 |
| Compound Name | (2S,3S,3aS,4R,7S,7aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-4-prop-2-enyl-3,3a,4,7-tetrahydro-2H-1-benzofuran-7a-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.703229044444446 |
| Inchi | InChI=1S/C21H26O6/c1-5-6-14-16(23-3)10-18(24-4)21(22)19(14)12(2)20(27-21)13-7-8-15-17(9-13)26-11-25-15/h5,7-10,12,14,18-20,22H,1,6,11H2,2-4H3/t12-,14-,18-,19-,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C(=C[C@@H]([C@]2(O[C@@H]1C3=CC4=C(C=C3)OCO4)O)OC)OC)CC=C |
| 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