[7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5458218
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| Compound Synonyms | NSC114568, 20501-52-4, CHEMBL1986697, NSC-114568 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-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 | 1.2 |
| Molecular Formula | C22H27ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVTMFOWXYVFVDE-UXBLZVDNSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.416 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.038 |
| Compound Name | [7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-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 Swissadme | 1.0 |
| Exact Mass | 454.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.139 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1589986000000017 |
| Inchi | InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)OC(=O)C)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all