[6-(chloromethyl)-9-methyl-3-methylidene-6,7,9a-tris(oxidanyl)-2-oxidanylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5458217
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| Compound Synonyms | NSC114567, CHEMBL2002967, NSC-114567, A814296, (E)-2-methyl-2-butenoic acid [6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester, [6-(chloromethyl)-9-methyl-3-methylidene-6,7,9a-tris(oxidanyl)-2-oxidanylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H25ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCAKAFVZYNRGKS-WEVVVXLNSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.845 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.795 |
| Compound Name | [6-(chloromethyl)-9-methyl-3-methylidene-6,7,9a-tris(oxidanyl)-2-oxidanylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.129 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.129 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6712692000000002 |
| Inchi | InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)O)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all