(1R,5R,6S,8S,9R,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-7-one
PubChem CID: 101603270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5R,6S,8S,9R,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFMRPDNVGQZVJI-NNKNWFAJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.176 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.419 |
| Compound Name | (1R,5R,6S,8S,9R,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6885079999999997 |
| Inchi | InChI=1S/C15H22O/c1-9-5-4-6-15-7-10-11(13(10,2)8-15)12(16)14(9,15)3/h9-11H,4-8H2,1-3H3/t9-,10-,11-,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]23[C@]1(C(=O)[C@H]4[C@@H](C2)[C@]4(C3)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients