(2R)-2-[[(2S)-butan-2-yl]oxymethyl]-2-[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]oxirane
PubChem CID: 163072811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 31.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[[(2S)-butan-2-yl]oxymethyl]-2-[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]oxirane |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPLRKWKEQMDOCT-DAYGRLMNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.311 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.237 |
| Compound Name | (2R)-2-[[(2S)-butan-2-yl]oxymethyl]-2-[2-[(2R)-butan-2-yl]oxy-4-methylphenyl]oxirane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8879263714285717 |
| Inchi | InChI=1S/C18H28O3/c1-6-14(4)19-11-18(12-20-18)16-9-8-13(3)10-17(16)21-15(5)7-2/h8-10,14-15H,6-7,11-12H2,1-5H3/t14-,15+,18-/m0/s1 |
| Smiles | CC[C@H](C)OC[C@]1(CO1)C2=C(C=C(C=C2)C)O[C@H](C)CC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients