(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8-dioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
PubChem CID: 44566928
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| Compound Synonyms | CHEMBL460974 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8-dioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOPWOEIWAGLSNY-KQXJLNRXSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.367 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.926 |
| Compound Name | (1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8-dioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5690638 |
| Inchi | InChI=1S/C16H22O3/c1-9-10-4-6-15(2)13(18-15)5-7-16(3)14(19-16)11(10)8-12(9)17/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,13-,14-,15-,16-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@H](CC(=O)C3=C)[C@@H]4[C@](O4)(CC[C@H]1O2)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Michelia Compressa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients