methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 162937696
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C11H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLKBOVSOZQNIHR-XGAMTPOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.157 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.247 |
| Compound Name | methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4662057999999998 |
| Inchi | InChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC[C@@H]2C(=O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients