(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
PubChem CID: 122182497
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| Compound Synonyms | CHEMBL3594186 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMSHIMSHONQYAQ-WLGFQKAXSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.66 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.887 |
| Compound Name | (1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0853979999999996 |
| Inchi | InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3/t8-,9-,12-,13+,15+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]3C(=C)[C@@H]4C[C@@H]4[C@]3(C=C2OC1=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients