Cinnamodial
PubChem CID: 442354
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| Compound Synonyms | Cinnamodial, 23599-45-3, Ugandensidial, CHEBI:3711, CHEMBL373458, [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate, NSC-277293, C09638, 1,2-Naphthalenedicarboxaldehyde, 4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,5a-trimethyl-, (1S-(1alpha,4beta,4aalpha,8abeta))-, AC1L9CNT, (-)-cinnamodial, SCHEMBL15557354, DTXSID10178249, FC137830, Q27106174, 1,2-Naphthalenedicarboxaldehyde, 4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4R,4aS,8aS)- |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O43451 |
| Iupac Name | [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKLMEFSRPRDOLD-YQFWSFKMSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.476 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.151 |
| Compound Name | Cinnamodial |
| 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 | -2.9369188 |
| Inchi | InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all