methyl (6R)-2-methyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
PubChem CID: 163013083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (6R)-2-methyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJRHQPUPEZWDBF-TZMCWYRMSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.286 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.043 |
| Compound Name | methyl (6R)-2-methyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0738630000000002 |
| Inchi | InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3/t12-,14-/m1/s1 |
| Smiles | CC1=CC(=O)[C@H](CC1)[C@H](C)CCC=C(C)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients