[(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 137650448
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| Compound Synonyms | CHEMBL4076328 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNHXZECRKOHGDB-VAVWTMJFSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.858 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.227 |
| Compound Name | [(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.791610200000001 |
| Inchi | InChI=1S/C20H26O7/c1-5-10(2)18(23)26-15-8-20(9-21)16(22)7-13(27-20)11(3)6-14-17(15)12(4)19(24)25-14/h5-6,13-17,21-22H,4,7-9H2,1-3H3/b10-5-,11-6-/t13-,14+,15-,16-,17-,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]2([C@H](C[C@H](O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients