(5S,5aS,7R,8aR,9S)-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
PubChem CID: 14488477
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,5aS,7R,8aR,9S)-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPXNISGTRUGQGS-NZNQWUEYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.067 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.045 |
| Compound Name | (5S,5aS,7R,8aR,9S)-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.067326242105263 |
| Inchi | InChI=1S/C15H22O4/c1-14(8-16)4-10-12(5-14)15(2,18)3-9-6-19-7-11(9)13(10)17/h6-7,10,12-13,16-18H,3-5,8H2,1-2H3/t10-,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@]1(C[C@@H]2[C@H](C1)[C@@](CC3=COC=C3[C@H]2O)(C)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients