(1R,2R,4R,7R,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]pentadecan-6-one
PubChem CID: 162938141
Connections displayed (default: 10).
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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 | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4R,7R,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]pentadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXDWHOGTDYNMHZ-OTUOGLGPSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.098 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.037 |
| Compound Name | (1R,2R,4R,7R,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]pentadecan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6504948571428586 |
| Inchi | InChI=1S/C22H28O6/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/h6,8,11,14-18,24H,1,5,7,9-10H2,2-4H3/t14-,15-,16+,17+,18-,20-,21-,22-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=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 | 4.0 |
| 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