2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
PubChem CID: 14414329
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALVOEZHBBXDKTP-BNPDTFEDSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.673 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.553 |
| Compound Name | 2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9827258 |
| Inchi | InChI=1S/C17H22O4/c1-8-11-5-12(9(2)16(19)20)14-7-17(14,4)13(11)6-15(8)21-10(3)18/h5,8,12-15H,2,6-7H2,1,3-4H3,(H,19,20)/t8-,12-,13-,14-,15+,17+/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@@H]2C1=C[C@@H]([C@@H]3[C@]2(C3)C)C(=C)C(=O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients