(1R,6R,7R,8S,10R,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID: 10869747
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| Compound Synonyms | CHEMBL517394 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | RTLVPDMQZGDKSX-BGULFMQYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (1R,6R,7R,8S,10R,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,6R,7R,8S,10R,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.9873831999999998 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]23[C@]14CC(=O)OC[C@]2([C@H]([C@](C4)(O3)O)C)C)O |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients