2-[(1R,6R)-3-(1-acetyloxy-2-hydroxypropan-2-yl)-6-ethenyl-6-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl acetate
PubChem CID: 101251408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,6R)-3-(1-acetyloxy-2-hydroxypropan-2-yl)-6-ethenyl-6-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRTWIOLVDNAYBY-SYUDBMKNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.671 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.422 |
| Compound Name | 2-[(1R,6R)-3-(1-acetyloxy-2-hydroxypropan-2-yl)-6-ethenyl-6-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2816482000000002 |
| Inchi | InChI=1S/C19H26O6/c1-7-18(5)16(12(2)10-24-13(3)20)8-15(9-17(18)22)19(6,23)11-25-14(4)21/h7,9,16,23H,1-2,8,10-11H2,3-6H3/t16-,18-,19?/m1/s1 |
| Smiles | CC(=O)OCC(=C)[C@H]1CC(=CC(=O)[C@]1(C)C=C)C(C)(COC(=O)C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Siparuna Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients