[(1R,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
PubChem CID: 5325703
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICLTVELXFUIGLS-GYRMQKGHSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.466 |
| Compound Name | [(1R,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2951328 |
| Inchi | InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15+,16-,17-/m1/s1 |
| Smiles | CC1=COC2=C1[C@H]([C@@H]3C(=C)[C@H]4C[C@H]4[C@]3(C2)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients