methyl (2R,3R,9R)-5,8-dioxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID: 15720531
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3R,9R)-5,8-dioxo-2,9-bis(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 | 3.6 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CROISFXTXKWWQV-OMWUSAIZSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.567 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.271 |
| Compound Name | methyl (2R,3R,9R)-5,8-dioxo-2,9-bis(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 | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.264923237037037 |
| Inchi | InChI=1S/C21H22O6/c1-10(2)13-8-16-14(21(24)25-5)9-18(26-16)19(11(3)4)17-7-12(6-15(13)22)20(23)27-17/h7,9,13,17,19H,1,3,6,8H2,2,4-5H3/t13-,17-,19-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3C=C(CC1=O)C(=O)O3)C(=C)C)C(=O)OC |
| 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