Cinnamosmolide
PubChem CID: 12303262
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| Compound Synonyms | cinnamosmolide, (-)-Cinnamosmolide, 23599-46-4, NSC 277292, NSC-277292, [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate, Naphtho(1,2-c)furan-3(1H)-one, 5-(acetyloxy)-5,5a,6,7,8,9,9a,9b-octahydro-9b-hydroxy-6,6,9a-trimethyl-, (5R-(5alpha,5abeta,9aalpha,9bbeta))-, ((5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo(e)(2)benzofuran-5-yl) acetate, (5S,5AS,9as,9BS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1H,3H,5H,5ah,6H,7H,8H,9H,9ah,9BH-naphtho(1,2-c)furan-5-yl acetic acid, (5S,5AS,9as,9BS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1H,3H,5H,5ah,6H,7H,8H,9H,9ah,9BH-naphtho[1,2-c]furan-5-yl acetic acid, CHEMBL402739, SCHEMBL21025897, DTXSID00946419, NCGC00488506-01 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSJFPRLDKNCZGQ-OSRSDYAFSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.022 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.257 |
| Compound Name | Cinnamosmolide |
| 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 | -3.0122188 |
| Inchi | InChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([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