methyl (2R,3R,7Z,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate
PubChem CID: 11792431
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3R,7Z,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVRBAGAFRPZIOR-CMDKEFSVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.509 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.887 |
| Compound Name | methyl (2R,3R,7Z,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.908100092307693 |
| Inchi | InChI=1S/C21H22O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h6-7,9-10,13,17,19H,1,3,8H2,2,4-5H3/b7-6-/t13-,17-,19-/m1/s1 |
| Smiles | CC(=C)[C@H]/1CC2=C(C=C(O2)[C@@H]([C@H]3C=C(/C=C1)C(=O)O3)C(=C)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients