[(4S,5R,6S)-5,6-Dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]acetic acid
PubChem CID: 45098905
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| Compound Synonyms | 752225-57-3, 2-((4S,5R,6S)-5,6-Dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-4-yl)acetic acid, DTXSID50667748, [(4S,5R,6S)-5,6-Dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(4S,5R,6S)-4,5-dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-6-yl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTHUVZQMVMVXNB-LVSIQRNOSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(4S,5R,6S)-5,6-Dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3711149142857137 |
| Inchi | InChI=1S/C9H10O5/c10-7(11)1-4-5-2-14-3-6(5)9(13)8(4)12/h2-4,8-9,12-13H,1H2,(H,10,11)/t4-,8+,9-/m0/s1 |
| Smiles | C1=C2[C@@H]([C@H]([C@H](C2=CO1)O)O)CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients