methyl (1R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1-hydroxy-5,6,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
PubChem CID: 162894498
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1-hydroxy-5,6,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHHZVAQZZDJWAE-AQDHKIAYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.82 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.892 |
| Compound Name | methyl (1R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1-hydroxy-5,6,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.811195399999999 |
| Inchi | InChI=1S/C21H30O4/c1-15-7-12-20(3)17(6-5-10-21(20,23)18(22)24-4)19(15,2)11-8-16-9-13-25-14-16/h5,9-10,13-15,17,23H,6-8,11-12H2,1-4H3/t15-,17+,19-,20-,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]1(C)CCC3=COC=C3)CC=C[C@@]2(C(=O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients