Madolin B
PubChem CID: 10562641
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| Compound Synonyms | Madolin B, (+)-Madolin B, UNII-8L8514W2S1, 8L8514W2S1, 205239-54-9, 5-Oxatricyclo(9.1.0.04,6)dodec-9-ene-9-carboxylic acid, 4,12,12-trimethyl-, (1R,4R,6R,9E,11S)-, 5-Oxatricyclo(9.1.0.04,6)dodec-9-ene-9-carboxylic acid, 4,12,12-trimethyl-, (1R-(1R*,4R*,6R*,9E,11S*))-, (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo(9.1.0.04,6)dodec-9-ene-9-carboxylic acid, (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid, Q27270707 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FDRRKJHGACAWCZ-CBKTVSPZSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.512 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.582 |
| Compound Name | Madolin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5689459999999995 |
| Inchi | InChI=1S/C15H22O3/c1-14(2)10-6-7-15(3)12(18-15)5-4-9(13(16)17)8-11(10)14/h8,10-12H,4-7H2,1-3H3,(H,16,17)/b9-8+/t10-,11+,12-,15-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients