methyl (2R,3R,9R)-9-(3-chloroprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID: 46222412
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3R,9R)-9-(3-chloroprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H23ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUFZHVAAHGBANZ-OMWUSAIZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.451 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.146 |
| Compound Name | methyl (2R,3R,9R)-9-(3-chloroprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.106987637037038 |
| Inchi | InChI=1S/C21H23ClO5/c1-11(2)19-17-8-14(20(23)27-17)6-5-13(12(3)10-22)7-16-15(21(24)25-4)9-18(19)26-16/h8-9,13,17,19H,1,3,5-7,10H2,2,4H3/t13-,17-,19-/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@H]2C=C(CC[C@H](CC3=C(C=C1O3)C(=O)OC)C(=C)CCl)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients