[(2Z,5R,6E,10R)-3-(acetyloxymethyl)-5,10-dihydroxy-7,11-dimethyldodeca-2,6,11-trienyl] acetate
PubChem CID: 162996154
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2Z,5R,6E,10R)-3-(acetyloxymethyl)-5,10-dihydroxy-7,11-dimethyldodeca-2,6,11-trienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYDCQTVQGVBJLE-IUNZUYDSSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.302 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.094 |
| Compound Name | [(2Z,5R,6E,10R)-3-(acetyloxymethyl)-5,10-dihydroxy-7,11-dimethyldodeca-2,6,11-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7923466000000006 |
| Inchi | InChI=1S/C19H30O6/c1-13(2)19(23)7-6-14(3)10-18(22)11-17(12-25-16(5)21)8-9-24-15(4)20/h8,10,18-19,22-23H,1,6-7,9,11-12H2,2-5H3/b14-10+,17-8-/t18-,19+/m0/s1 |
| Smiles | CC(=C)[C@@H](CC/C(=C/[C@@H](C/C(=C/COC(=O)C)/COC(=O)C)O)/C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients