[(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID: 49831715
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| Compound Synonyms | CHEMBL1270553 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C13H17ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASVGPKHKCRLGBZ-RHIYVLOFSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.814 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.183 |
| Compound Name | [(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-6-hydroxy-8-methoxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.071 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.72 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2637012 |
| Inchi | InChI=1S/C13H17ClO6/c1-6-10-19-11(17-3)9-12(6,16)4-8(18-7(2)15)13(9,5-14)20-10/h8-11,16H,1,4-5H2,2-3H3/t8-,9-,10-,11-,12-,13+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2([C@H]3[C@@]1(O[C@@H](C2=C)O[C@@H]3OC)CCl)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