[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate

C18H27NO10 — CID 72826067

IUPAC[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
SMILESCCCC(=O)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)19-18-17(28-12(5)23)16(27-11(4)22)15(26-10(3)21)13(29-18)8-25-9(2)20/h13,15-18H,6-8H2,1-5H3,(H,19,24)
InChIKeyKWUYLQXDCDHYSI-UHFFFAOYSA-N
MW417.41 g/mol
LogP-0.01
Rot. Bonds8

About [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate (PubChem CID 72826067) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
PubChem CID72826067
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
SMILESCCCC(=O)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)19-18-17(28-12(5)23)16(27-11(4)22)15(26-10(3)21)13(29-18)8-25-9(2)20/h13,15-18H,6-8H2,1-5H3,(H,19,24)
InChIKeyKWUYLQXDCDHYSI-UHFFFAOYSA-N
XLogP-0.01
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
CID 129449473
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 3907785
(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
CID 54504694
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate (CID 72826067) is [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate is CCCC(=O)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate?
The InChIKey is KWUYLQXDCDHYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO10/c1-6-7-14(24)19-18-17(28-12(5)23)16(27-11(4)22)15(26-10(3)21)13(29-18)8-25-9(2)20/h13,15-18H,6-8H2,1-5H3,(H,19,24).
What are the key properties of [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate has a molecular weight of 417.41 g/mol, XLogP of -0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 72826067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).