(1R,2R,4R,10S,11R,12S,14S)-4-(furan-3-yl)-11-hydroxy-11-(1-methoxyethenyl)-2,10-dimethyl-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadec-7-en-6-one
PubChem CID: 162923295
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| Topological Polar Surface Area | 81.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,10S,11R,12S,14S)-4-(furan-3-yl)-11-hydroxy-11-(1-methoxyethenyl)-2,10-dimethyl-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadec-7-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKDBMCQRUCJSIR-WGDCLDDCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.69 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.92 |
| Compound Name | (1R,2R,4R,10S,11R,12S,14S)-4-(furan-3-yl)-11-hydroxy-11-(1-methoxyethenyl)-2,10-dimethyl-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadec-7-en-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6757956571428587 |
| Inchi | InChI=1S/C22H26O6/c1-12(25-4)22(24)18-15(27-18)9-17-20(2)10-16(13-6-8-26-11-13)28-19(23)14(20)5-7-21(17,22)3/h5-6,8,11,15-18,24H,1,7,9-10H2,2-4H3/t15-,16+,17+,18-,20-,21-,22-/m0/s1 |
| Smiles | C[C@]12CC=C3C(=O)O[C@H](C[C@@]3([C@H]1C[C@H]4[C@@H]([C@]2(C(=C)OC)O)O4)C)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients