[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl acetate
PubChem CID: 162883388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYBRYSOZRVIJFH-IPILKAEWSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.518 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.286 |
| Compound Name | [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0690134000000007 |
| Inchi | InChI=1S/C17H22O6/c1-9-13-12(22-16(9)20)7-11(8-21-10(2)18)5-4-6-17(3)15(23-17)14(13)19/h5,12-15,19H,1,4,6-8H2,2-3H3/b11-5-/t12-,13+,14-,15-,17-/m0/s1 |
| Smiles | CC(=O)OC/C/1=C\CC[C@]2([C@@H](O2)[C@H]([C@H]3[C@H](C1)OC(=O)C3=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients