(1R,4R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
PubChem CID: 44593375
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| Compound Synonyms | CHEMBL487610 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWWKELQVGKIHDR-MXXFXNOVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.272 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.312 |
| Compound Name | (1R,4R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.64985 |
| Inchi | InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2+/t6-,8+,9-,10+,12-,13+/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](C4)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