(1R,2S,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carbaldehyde
PubChem CID: 101995261
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNDBWPONLLYRKA-VXNCWWDNSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.475 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.261 |
| Compound Name | (1R,2S,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0658210000000006 |
| Inchi | InChI=1S/C20H30O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,11,15-17,22-23H,2-6,8-10,12-13H2,1H3/t15-,16-,17+,19+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@@H]([C@H]2CCC3=CCOC3=O)C=O)(CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients