(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 25026155
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFGLVJBHCHBOML-KHFPWOERSA-N |
| Fcsp3 | 0.7 |
| Logs | 0.767 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.053 |
| Compound Name | (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 214.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0265453999999998 |
| Inchi | InChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5+,7-,8+,10+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients