methyl (1aR,3aS,4R,5S,7aR,7bS)-4-[2-(furan-3-yl)ethyl]-4,5,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-7b-carboxylate
PubChem CID: 163047000
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| Topological Polar Surface Area | 52.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1aR,3aS,4R,5S,7aR,7bS)-4-[2-(furan-3-yl)ethyl]-4,5,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-7b-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLQDIEZDFOOCSQ-ILNDGXBSSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.996 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.711 |
| Compound Name | methyl (1aR,3aS,4R,5S,7aR,7bS)-4-[2-(furan-3-yl)ethyl]-4,5,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxirene-7b-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8174954 |
| Inchi | InChI=1S/C21H30O4/c1-14-7-11-20(3)16(5-6-17-21(20,25-17)18(22)23-4)19(14,2)10-8-15-9-12-24-13-15/h9,12-14,16-17H,5-8,10-11H2,1-4H3/t14-,16-,17+,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@]1(C)CCC3=COC=C3)CC[C@@H]4[C@]2(O4)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients