(2S)-2-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 132524549
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| Compound Synonyms | CHEMBL3978538 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJQOZIOHSJDPFO-LPHOPBHVSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.409 |
| Compound Name | (2S)-2-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2814304 |
| Inchi | InChI=1S/C20H22O4/c1-20(2,22)19-10-14-9-13(5-8-17(14)24-19)16-7-4-12-3-6-15(21)11-18(12)23-16/h3,5-6,8-9,11,16,19,21-22H,4,7,10H2,1-2H3/t16-,19-/m0/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C=CC(=C2)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients