[(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate
PubChem CID: 10685375
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| Compound Synonyms | CHEMBL4105170, BDBM50262424 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.8 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZNCRQUUJRSIQX-GFOHFYMKSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.427 |
| Compound Name | [(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5603234000000006 |
| Inchi | InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3/b14-7-/t15-,16+,17+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@H]([C@@H]1O)O)/COC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients