methyl (1S,4S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID: 44567008
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| Compound Synonyms | CHEMBL517018 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,4S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWYGUUCBPMDIGE-YISAIYGJSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.133 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.512 |
| Compound Name | methyl (1S,4S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5784724 |
| Inchi | InChI=1S/C15H18O7/c1-7(16)9-5-15(22-13(9)18)4-3-8-10(12(17)20-2)6-21-14(19)11(8)15/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3/t7-,8+,10+,11+,14-,15+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@H](OC[C@H]3C(=O)OC)O)OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all