1-[(2R)-1,1-dimethoxypropan-2-yl]-2,4,5-trimethoxybenzene
PubChem CID: 145952881
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| Compound Synonyms | CHEMBL4166047 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2R)-1,1-dimethoxypropan-2-yl]-2,4,5-trimethoxybenzene |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAPRCPMMPXJJIA-SECBINFHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.049 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.257 |
| Compound Name | 1-[(2R)-1,1-dimethoxypropan-2-yl]-2,4,5-trimethoxybenzene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7303992105263153 |
| Inchi | InChI=1S/C14H22O5/c1-9(14(18-5)19-6)10-7-12(16-3)13(17-4)8-11(10)15-2/h7-9,14H,1-6H3/t9-/m1/s1 |
| Smiles | C[C@H](C1=CC(=C(C=C1OC)OC)OC)C(OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients