(2S,3S,5S)-5-methoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one
PubChem CID: 101028086
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,5S)-5-methoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDQGWTQUOFLYNK-JYYJXNPCSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.215 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.989 |
| Compound Name | (2S,3S,5S)-5-methoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.816224228571429 |
| Inchi | InChI=1S/C22H26O6/c1-7-8-22(27-6)12-15-13(2)20(28-16(15)11-19(22)23)14-9-17(24-3)21(26-5)18(10-14)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20-,22-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=CC(=O)[C@@](C=C12)(CC=C)OC)C3=CC(=C(C(=C3)OC)OC)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