(4aR,6S,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-yl acetate
PubChem CID: 163082913
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| Compound Synonyms | (4aR,6S,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-yl acetate, 61206-10-8 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYGOPZCCRBWMBK-YQQAZPJKSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.594 |
| Compound Name | (4aR,6S,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5281320000000003 |
| Inchi | InChI=1S/C17H22O3/c1-10-9-19-16-8-17(4)6-5-15(20-12(3)18)11(2)14(17)7-13(10)16/h9,14-15H,2,5-8H2,1,3-4H3/t14-,15-,17+/m0/s1 |
| Smiles | CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients