3-{4-Hydroxy-5,7-dimethyl-3-methylidene-2-oxo-2H,3H,3AH,4H,5H,8H,8AH-cyclohepta[B]furan-6-YL}propyl acetate
PubChem CID: 36564
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| Compound Synonyms | AKOS021764868, AH-034/20656026, 3-{4-HYDROXY-5,7-DIMETHYL-3-METHYLIDENE-2-OXO-2H,3H,3AH,4H,5H,8H,8AH-CYCLOHEPTA[B]FURAN-6-YL}PROPYL ACETATE |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)propyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKVABRCMWRXFAF-UHFFFAOYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-{4-Hydroxy-5,7-dimethyl-3-methylidene-2-oxo-2H,3H,3AH,4H,5H,8H,8AH-cyclohepta[B]furan-6-YL}propyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3354188 |
| Inchi | InChI=1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3 |
| Smiles | CC1C(C2C(CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients