CID 6436806
PubChem CID: 6436806
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| Compound Synonyms | Allamandin, 51820-82-7, Methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate, NSC 251690, CHEMBL519742, DTXSID501099908, 2H,6H-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-, methyl ester, (3E,3aalpha,4abeta,6beta,7alpha,7abeta,9aR*,9bbeta)- |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEOKCUGZTJHPBW-FNIPEDCFSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.575 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.314 |
| Compound Name | CID 6436806 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9091732000000001 |
| Inchi | InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2[C@]3(C=C[C@@H]4[C@H]3[C@H](O2)O[C@H]([C@@H]4C(=O)OC)O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients