[(1R,2S,6R,7R,9R,12S)-9-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methyl acetate
PubChem CID: 162896095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,6R,7R,9R,12S)-9-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VORHAOSDGGICSS-VXAMWORUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.183 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.863 |
| Compound Name | [(1R,2S,6R,7R,9R,12S)-9-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.426485200000001 |
| Inchi | InChI=1S/C24H36O6/c1-15(2)23-10-11-24(30-29-23)18(13-23)19(28-17(4)26)12-20-21(5,14-27-16(3)25)8-7-9-22(20,24)6/h13,15,19-20H,7-12,14H2,1-6H3/t19-,20-,21+,22+,23-,24+/m1/s1 |
| Smiles | CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@H]4[C@@]3(CCC[C@@]4(C)COC(=O)C)C)OC(=O)C)OO2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients