methyl 2-[(5S,6R,8S,8aS)-6-acetyloxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoate
PubChem CID: 163029487
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(5S,6R,8S,8aS)-6-acetyloxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASTWPPMWLUBJIR-YJOCZYATSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.436 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.209 |
| Compound Name | methyl 2-[(5S,6R,8S,8aS)-6-acetyloxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2114924 |
| Inchi | InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3/t11-,14-,16-,17+/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)OC)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients