methyl (1S,4aS,5R,6R,8R,8aS)-5-[2-(furan-3-yl)ethyl]-1,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 163090421
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| Topological Polar Surface Area | 79.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,4aS,5R,6R,8R,8aS)-5-[2-(furan-3-yl)ethyl]-1,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCZAUWVWSBWLLP-RMJYZZKOSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -5.596 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.8 |
| Compound Name | methyl (1S,4aS,5R,6R,8R,8aS)-5-[2-(furan-3-yl)ethyl]-1,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293496092307693 |
| Inchi | InChI=1S/C21H32O5/c1-14-12-17(22)20(3)16(6-5-9-21(20,24)18(23)25-4)19(14,2)10-7-15-8-11-26-13-15/h8,11,13-14,16-17,22,24H,5-7,9-10,12H2,1-4H3/t14-,16+,17-,19-,20+,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2([C@H]([C@]1(C)CCC3=COC=C3)CCC[C@]2(C(=O)OC)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients