(1S,5R,6R,8S,9S,10R)-8,9,10-trihydroxy-5,9-dimethyl-6-(2-methylpropyl)-2,11-dioxatricyclo[6.2.1.01,6]undecan-3-one
PubChem CID: 122190816
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| Compound Synonyms | CHEMBL3618112 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5R,6R,8S,9S,10R)-8,9,10-trihydroxy-5,9-dimethyl-6-(2-methylpropyl)-2,11-dioxatricyclo[6.2.1.01,6]undecan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C15H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKKUVXKFQBURHN-ZUUOWARBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,5R,6R,8S,9S,10R)-8,9,10-trihydroxy-5,9-dimethyl-6-(2-methylpropyl)-2,11-dioxatricyclo[6.2.1.01,6]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.157 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8284762000000003 |
| Inchi | InChI=1S/C15H24O6/c1-8(2)6-13-7-14(19)12(4,18)11(17)15(13,21-14)20-10(16)5-9(13)3/h8-9,11,17-19H,5-7H2,1-4H3/t9-,11-,12+,13-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)O[C@]23[C@@]1(C[C@](O2)([C@@]([C@H]3O)(C)O)O)CC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients