[(1S,8S,9S,10S,13R)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 23627123
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| Compound Synonyms | CHEMBL253775 |
|---|---|
| Topological Polar Surface Area | 72.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,8S,9S,10S,13R)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIPQZGAHMOISRN-FOGDXZIMSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.026 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.918 |
| Compound Name | [(1S,8S,9S,10S,13R)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.509822600000001 |
| Inchi | InChI=1S/C20H26O5/c1-5-13(9-21)18(22)24-17-16-11(2)10-23-14(16)8-20-15(25-20)7-6-12(3)19(17,20)4/h5,10,12,15,17,21H,6-9H2,1-4H3/b13-5-/t12-,15+,17+,19-,20+/m0/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1C2=C(C[C@]34[C@]1([C@H](CC[C@H]3O4)C)C)OC=C2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients