1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C15H27NO8 — CID 68985487

IUPAC1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H]1C[C@@H](O)[C@H](COC2OC(CO)C(O)C(O)C2O)N1C(C)=O
InChIInChI=1S/C15H27NO8/c1-3-8-4-10(19)9(16(8)7(2)18)6-23-15-14(22)13(21)12(20)11(5-17)24-15/h8-15,17,19-22H,3-6H2,1-2H3/t8-,9-,10+,11?,12?,13?,14?,15?/m0/s1
InChIKeyJRSXNJMWORGLNN-GLRMAFJISA-N
MW349.38 g/mol
LogP-2.44
Rot. Bonds5

About 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone

1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 68985487) has the molecular formula C15H27NO8 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
PubChem CID68985487
Molecular FormulaC15H27NO8
Molecular Weight349.38 g/mol
Exact Mass349.17
IUPAC Name1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H]1C[C@@H](O)[C@H](COC2OC(CO)C(O)C(O)C2O)N1C(C)=O
InChIInChI=1S/C15H27NO8/c1-3-8-4-10(19)9(16(8)7(2)18)6-23-15-14(22)13(21)12(20)11(5-17)24-15/h8-15,17,19-22H,3-6H2,1-2H3/t8-,9-,10+,11?,12?,13?,14?,15?/m0/s1
InChIKeyJRSXNJMWORGLNN-GLRMAFJISA-N
XLogP-2.44
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 68985487) is 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is CC[C@H]1C[C@@H](O)[C@H](COC2OC(CO)C(O)C(O)C2O)N1C(C)=O.
What is the InChIKey of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JRSXNJMWORGLNN-GLRMAFJISA-N. The full InChI is InChI=1S/C15H27NO8/c1-3-8-4-10(19)9(16(8)7(2)18)6-23-15-14(22)13(21)12(20)11(5-17)24-15/h8-15,17,19-22H,3-6H2,1-2H3/t8-,9-,10+,11?,12?,13?,14?,15?/m0/s1.
What are the key properties of 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 349.38 g/mol, XLogP of -2.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 68985487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).