Cinnamadin
PubChem CID: 24770036
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| Compound Synonyms | cinnamadin, [(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate, ((4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo(e)(2)benzofuran-5-yl) acetate, (4S,5S,5AS,9as)-4-hydroxy-6,6,9a-trimethyl-3-oxo-1H,3H,4H,5H,5ah,6H,7H,8H,9H,9ah-naphtho(1,2-c)furan-5-yl acetic acid, (4S,5S,5AS,9as)-4-hydroxy-6,6,9a-trimethyl-3-oxo-1H,3H,4H,5H,5ah,6H,7H,8H,9H,9ah-naphtho[1,2-c]furan-5-yl acetic acid, CHEMBL256914, 1007859-75-7 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXRCUCMDEOVZLM-QDEZUTFSSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.348 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.809 |
| Compound Name | Cinnamadin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| 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 | -2.9429187999999997 |
| Inchi | InChI=1S/C17H24O5/c1-9(18)22-13-12(19)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C2=C(COC2=O)[C@@]3([C@@H]1C(CCC3)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all