[(3S)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate
PubChem CID: 102098594
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJJLEZNYBRUPKT-NGOFPYBWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.859 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.161 |
| Compound Name | [(3S)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.463662800000001 |
| Inchi | InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/b15-6+,16-11+/t20-/m0/s1 |
| Smiles | C/C=C(\C)/CC/C=C(\C)/C(=O)O[C@H]1CC2=C(C(=O)C3=CC=CC=C3C2=O)OC1(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients