[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 163090510
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLZQPRLALKGOBH-JFTXAMKCSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.454 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.626 |
| Compound Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.899275000000002 |
| Inchi | InChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3/t18-,22-,23+,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CCC=C(C)C)[C@H]2CCC(=CC2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients