4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one
PubChem CID: 53359311
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYGSYYKRAFVBEL-UEDNIHKISA-N |
| Fcsp3 | 0.85 |
| Logs | -5.075 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.764 |
| Compound Name | 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.062645 |
| Inchi | InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]3([C@H](C2)[C@@H]3CCC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients