(1S,2S,5R,6R,7S,8S,11S)-7-hydroxy-5-(hydroxymethyl)-11-[(2R)-1-hydroxypropan-2-yl]-6-methyl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID: 24777877
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5R,6R,7S,8S,11S)-7-hydroxy-5-(hydroxymethyl)-11-[(2R)-1-hydroxypropan-2-yl]-6-methyl-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPIIQGDEMVORCO-DWIAQZJOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.467 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.275 |
| Compound Name | (1S,2S,5R,6R,7S,8S,11S)-7-hydroxy-5-(hydroxymethyl)-11-[(2R)-1-hydroxypropan-2-yl]-6-methyl-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7829823999999999 |
| Inchi | InChI=1S/C15H24O5/c1-7(5-16)10-11-9-4-3-8(6-17)15(9,2)13(18)12(10)20-14(11)19/h7-13,16-18H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12-,13+,15-/m0/s1 |
| Smiles | C[C@@H](CO)[C@H]1[C@@H]2[C@@H]3CC[C@H]([C@@]3([C@@H]([C@H]1OC2=O)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients