[(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (E)-5-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
PubChem CID: 10693614
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (E)-5-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIUNEGYJQLVYDH-AUVQTDMSSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.833 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.694 |
| Compound Name | [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (E)-5-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.745382406451614 |
| Inchi | InChI=1S/C25H28O6/c1-14(9-8-12-25(5)15(2)30-25)23(28)29-19-13-18-20(26)16-10-6-7-11-17(16)21(27)22(18)31-24(19,3)4/h6-7,9-11,15,19H,8,12-13H2,1-5H3/b14-9+/t15-,19-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@@](O1)(C)CC/C=C(\C)/C(=O)O[C@@H]2CC3=C(C(=O)C4=CC=CC=C4C3=O)OC2(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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