Dictamdiol B
PubChem CID: 24799852
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| Compound Synonyms | dictamdiol B, CHEMBL256353, (1R,4S,6R,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one, 1009320-62-0 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,6R,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWGNIHFUPLLNBR-GVUJHPQVSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Dictamdiol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9301848 |
| Inchi | InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13+,15-/m1/s1 |
| Smiles | CC1=C2[C@@H](C(=O)O[C@H]([C@@]2(CC[C@H]1O)C)C3=COC=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients