[(E,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
PubChem CID: 101228910
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CC=O)O[C@@H]C[C@H][C@@H]OC=O)C)))C))OC=O)C)))))/C=C/[C@H]CC=CC=O)O6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCCO1 |
| Inchi Key | GDOLPJAUNWCIIU-FTNCYZKBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | hyptolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(=O)OC, O=C1C=CCCO1 |
| Compound Name | [(E,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate |
| Exact Mass | 368.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)9-8-15-6-5-7-18(22)26-15/h5,7-9,11,15-17H,6,10H2,1-4H3/b9-8+/t11-,15+,16+,17+/m0/s1 |
| Smiles | C[C@@H]([C@@H](C[C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Reference:ISBN:9788185042138