(2S)-2-[7-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 134148057
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| Compound Synonyms | CHEMBL3949442 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[7-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDJGICRECGXAJF-AIBWNMTMSA-N |
| Fcsp3 | 0.44 |
| Logs | -6.796 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.064 |
| Compound Name | (2S)-2-[7-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.586062000000002 |
| Inchi | InChI=1S/C25H30O5/c1-14(2)5-6-16-11-18(19-13-22(25(3,4)28)30-24(19)23(16)27)20-10-8-15-7-9-17(26)12-21(15)29-20/h5,7,9,11-12,20,22,26-28H,6,8,10,13H2,1-4H3/t20-,22?/m0/s1 |
| Smiles | CC(=CCC1=CC(=C2CC(OC2=C1O)C(C)(C)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C |
| 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