(3R,8aR)-3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide
PubChem CID: 162871992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,8aR)-3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C8H13O5P |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWJGECVANWGATG-NXSYQRQQSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.323 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.598 |
| Compound Name | (3R,8aR)-3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.05 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 220.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7483981999999998 |
| Inchi | InChI=1S/C8H13O5P/c1-6-8-5-11-3-7(8)4-12-14(9,10-2)13-6/h7H,3-5H2,1-2H3/t7-,14-/m1/s1 |
| Smiles | CC1=C2COC[C@@H]2CO[P@](=O)(O1)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients