[(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-8-ethoxy-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID: 49831713
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| Compound Synonyms | CHEMBL1270551 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-8-ethoxy-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C14H19ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRJFYYSNYKMATB-LQSBQDLSSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.118 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.37 |
| Compound Name | [(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-8-ethoxy-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.087 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.75 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5177686000000001 |
| Inchi | InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12-,13-,14+/m0/s1 |
| Smiles | CCO[C@@H]1[C@H]2[C@@]3(C[C@@H]([C@]2(O[C@@H](C3=C)O1)CCl)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients