(1S,2R,6R,7R,8S,10R,13S)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID: 101151014
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,6R,7R,8S,10R,13S)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZONFVJPXGVRFIV-CADPAKQESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.684 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.219 |
| Compound Name | (1S,2R,6R,7R,8S,10R,13S)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5825769999999997 |
| Inchi | InChI=1S/C15H22O6/c1-8-4-5-14-11(2)7-20-10(17)9(16)13(8,14)6-15(19,21-14)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9-,11+,12+,13-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@]23[C@@]14C[C@](O2)([C@]([C@]3(COC(=O)[C@@H]4O)C)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients