Spiro[cyclopenta[c]pyran-7(1H), 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(1-hydroxy ethyl)-5'-oxo-, methyl ester, [1S-[1alpha,4aalpha, 7alpha(R*),7aalpha]]-
PubChem CID: 54608053
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| Compound Synonyms | NSC609065, Spiro[cyclopenta[c]pyran-7(1H), 1-(.beta.-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(1-hydroxy ethyl)-5'-oxo-, methyl ester, [1S-[1.alpha.,4a.alpha., 7.alpha.(R*),7a.alpha.]]- |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-4'-[(1R)-1-hydroxyethyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOPMSFXOYJXDNJ-VWPBJFMISA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.321 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.777 |
| Compound Name | Spiro[cyclopenta[c]pyran-7(1H), 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(1-hydroxy ethyl)-5'-oxo-, methyl ester, [1S-[1alpha,4aalpha, 7alpha(R*),7aalpha]]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 470.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6046474000000015 |
| Inchi | InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9-,12?,13-,14?,15?,16?,19+,20?,21-/m1/s1 |
| Smiles | C[C@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)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