[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate

C17H26N2O9 — CID 139044325

IUPAC[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)N[C@@H]1COC(C)=O
InChIInChI=1S/C17H26N2O9/c1-8(20)18-15-13(6-25-9(2)21)19-14(7-26-10(3)22)16(27-11(4)23)17(15)28-12(5)24/h13-17,19H,6-7H2,1-5H3,(H,18,20)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyLMYQDTRBYHXENK-NQNKBUKLSA-N
MW402.40 g/mol
LogP-1.18
Rot. Bonds7

About [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate

[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate (PubChem CID 139044325) has the molecular formula C17H26N2O9 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate
PubChem CID139044325
Molecular FormulaC17H26N2O9
Molecular Weight402.40 g/mol
Exact Mass402.16
IUPAC Name[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)N[C@@H]1COC(C)=O
InChIInChI=1S/C17H26N2O9/c1-8(20)18-15-13(6-25-9(2)21)19-14(7-26-10(3)22)16(27-11(4)23)17(15)28-12(5)24/h13-17,19H,6-7H2,1-5H3,(H,18,20)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyLMYQDTRBYHXENK-NQNKBUKLSA-N
XLogP-1.18
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4,5-triacetyloxycyclopentyl]ethyl acetate
CID 23634928

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate (CID 139044325) is [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)N[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate?
The InChIKey is LMYQDTRBYHXENK-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H26N2O9/c1-8(20)18-15-13(6-25-9(2)21)19-14(7-26-10(3)22)16(27-11(4)23)17(15)28-12(5)24/h13-17,19H,6-7H2,1-5H3,(H,18,20)/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate?
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate has a molecular weight of 402.40 g/mol, XLogP of -1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)piperidin-2-yl]methyl acetate is sourced from PubChem (CID 139044325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).