(2S)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-4-[(Z)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID: 162912381
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-4-[(Z)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C24H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSSUIGNVZSBFPI-BLSBEMRDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.751 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.189 |
| Compound Name | (2S)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-4-[(Z)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7337958888888885 |
| Inchi | InChI=1S/C24H28O3/c1-16(2)10-12-19-18(13-11-17-8-6-5-7-9-17)20-14-23(24(3,4)26)27-22(20)15-21(19)25/h5-11,13,15,23,25-26H,12,14H2,1-4H3/b13-11-/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)O[C@@H](C2)C(C)(C)O)/C=C\C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients