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

C18H27NO11 — CID 129449473

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27NO11/c1-6-7-25-18(24)19-17-16(29-12(5)23)15(28-11(4)22)14(27-10(3)21)13(30-17)8-26-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,24)/t13-,14+,15+,16-,17-/m1/s1
InChIKeyLAIQJMFQJFADFX-DRRXZNNHSA-N
MW433.41 g/mol
LogP0.21
Rot. Bonds8

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 129449473) has the molecular formula C18H27NO11 and a molecular weight of 433.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID129449473
Molecular FormulaC18H27NO11
Molecular Weight433.41 g/mol
Exact Mass433.16
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27NO11/c1-6-7-25-18(24)19-17-16(29-12(5)23)15(28-11(4)22)14(27-10(3)21)13(30-17)8-26-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,24)/t13-,14+,15+,16-,17-/m1/s1
InChIKeyLAIQJMFQJFADFX-DRRXZNNHSA-N
XLogP0.21
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101345181
[(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,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
[(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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbonylamino]oxan-2-yl]methyl acetate
CID 102140740

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate (CID 129449473) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate is CCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is LAIQJMFQJFADFX-DRRXZNNHSA-N. The full InChI is InChI=1S/C18H27NO11/c1-6-7-25-18(24)19-17-16(29-12(5)23)15(28-11(4)22)14(27-10(3)21)13(30-17)8-26-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,24)/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 433.41 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 129449473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).