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

C18H27NO10 — CID 98286307

IUPAC[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
SMILESCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)19-15-17(27-11(4)22)16(26-10(3)21)13(8-25-9(2)20)29-18(15)28-12(5)23/h13,15-18H,6-8H2,1-5H3,(H,19,24)/t13-,15+,16+,17-,18-/m1/s1
InChIKeyWXTMNEIVBVUCNI-PLLDYVMSSA-N
MW417.41 g/mol
LogP-0.01
Rot. Bonds8

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

[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate (PubChem CID 98286307) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
PubChem CID98286307
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
SMILESCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)19-15-17(27-11(4)22)16(26-10(3)21)13(8-25-9(2)20)29-18(15)28-12(5)23/h13,15-18H,6-8H2,1-5H3,(H,19,24)/t13-,15+,16+,17-,18-/m1/s1
InChIKeyWXTMNEIVBVUCNI-PLLDYVMSSA-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'}

Analyze [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-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,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 100860274
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 11908295
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-[(2-azidoacetyl)amino]oxan-2-yl]methyl acetate
CID 71311754

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate (CID 98286307) is [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate is CCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate?
The InChIKey is WXTMNEIVBVUCNI-PLLDYVMSSA-N. The full InChI is InChI=1S/C18H27NO10/c1-6-7-14(24)19-15-17(27-11(4)22)16(26-10(3)21)13(8-25-9(2)20)29-18(15)28-12(5)23/h13,15-18H,6-8H2,1-5H3,(H,19,24)/t13-,15+,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(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 [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 98286307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).