(2S,5S)-5-methoxy-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one
PubChem CID: 162823779
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-5-methoxy-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZHIBMUJQYBPPA-BTYIYWSLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.003 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.924 |
| Compound Name | (2S,5S)-5-methoxy-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5272298444444456 |
| Inchi | InChI=1S/C21H24O6/c1-6-7-21(26-5)12-14-10-15(27-16(14)11-19(21)22)13-8-17(23-2)20(25-4)18(9-13)24-3/h6,8-9,11-12,15H,1,7,10H2,2-5H3/t15-,21-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2CC3=C[C@](C(=O)C=C3O2)(CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients