(1S,2S,4R,10S,12S,14R)-1,7-dimethyl-11-methylidene-5-oxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one
PubChem CID: 134136009
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3904122 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4R,10S,12S,14R)-1,7-dimethyl-11-methylidene-5-oxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAQBDRZXERYGRX-MILCIIEMSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.508 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.522 |
| Compound Name | (1S,2S,4R,10S,12S,14R)-1,7-dimethyl-11-methylidene-5-oxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6023715999999997 |
| Inchi | InChI=1S/C16H18O2/c1-7-9-4-12(9)15(3)10(7)5-11-8(2)14(17)18-16(11)6-13(15)16/h9-10,12-13H,1,4-6H2,2-3H3/t9-,10+,12-,13+,15-,16+/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C5)OC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients