(1S,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID: 101316893
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| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACMWVFQSRHHUMC-JURWRUKOSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.344 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.071 |
| Compound Name | (1S,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.270221 |
| Inchi | InChI=1S/C20H30O5/c1-13-15(22)16(23)17-18(2,12-21)7-4-8-19(17,3)20(13,24)9-5-14-6-10-25-11-14/h6,10-11,13,16-17,21,23-24H,4-5,7-9,12H2,1-3H3/t13-,16+,17-,18+,19-,20+/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients