1-[(1R,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethenyl-2-methoxy-1-methylcyclohexa-2,4-dien-1-yl]pent-4-en-1-one
PubChem CID: 101395154
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1R,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethenyl-2-methoxy-1-methylcyclohexa-2,4-dien-1-yl]pent-4-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCZFETLFFMKWNZ-QRWLVFNGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.242 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.068 |
| Compound Name | 1-[(1R,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethenyl-2-methoxy-1-methylcyclohexa-2,4-dien-1-yl]pent-4-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3735280000000007 |
| Inchi | InChI=1S/C20H27NO3/c1-7-9-10-16(22)20(5)15(8-2)14(11-12-17(20)23-6)18-21-19(3,4)13-24-18/h7-8,11-12,15H,1-2,9-10,13H2,3-6H3/t15-,20+/m1/s1 |
| Smiles | C[C@]1([C@@H](C(=CC=C1OC)C2=NC(CO2)(C)C)C=C)C(=O)CCC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients