[(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID: 162956623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDTUOQZIWNHMNQ-NRIGLSGDSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.823 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.231 |
| Compound Name | [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.597482406451614 |
| Inchi | InChI=1S/C25H28O6/c1-6-25(5,29)13-9-10-15(2)23(28)30-19-14-18-20(26)16-11-7-8-12-17(16)21(27)22(18)31-24(19,3)4/h6-8,10-12,19,29H,1,9,13-14H2,2-5H3/b15-10+/t19-,25-/m1/s1 |
| Smiles | C/C(=C\CC[C@@](C)(C=C)O)/C(=O)O[C@@H]1CC2=C(C(=O)C3=CC=CC=C3C2=O)OC1(C)C |
| Nring | 3.0 |
| 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 Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients