[(1aR,4R,4aR,7S,7aS,7bR)-4,7-dihydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-yl]methyl acetate
PubChem CID: 137653643
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| Compound Synonyms | CHEMBL4096852 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1aR,4R,4aR,7S,7aS,7bR)-4,7-dihydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XMKPYDQMXCWTGO-HGDXVPPDSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.205 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.955 |
| Compound Name | [(1aR,4R,4aR,7S,7aS,7bR)-4,7-dihydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6452234000000003 |
| Inchi | InChI=1S/C17H28O4/c1-10(18)21-9-17(20)8-6-11-13(15(11,2)3)14-12(17)5-7-16(14,4)19/h11-14,19-20H,5-9H2,1-4H3/t11-,12-,13-,14-,16+,17+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients