[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate

C18H27NO10 — CID 42625288

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

About [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate

[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate (PubChem CID 42625288) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate
PubChem CID42625288
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)25-8-13-16(26-10(3)21)17(27-11(4)22)15(19-9(2)20)18(29-13)28-12(5)23/h13,15-18H,6-8H2,1-5H3,(H,19,20)/t13-,15+,16-,17-,18?/m1/s1
InChIKeyDAAYWSOLLWBVLI-GAMQSXCYSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate (CID 42625288) is [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate?
The InChIKey is DAAYWSOLLWBVLI-GAMQSXCYSA-N. The full InChI is InChI=1S/C18H27NO10/c1-6-7-14(24)25-8-13-16(26-10(3)21)17(27-11(4)22)15(19-9(2)20)18(29-13)28-12(5)23/h13,15-18H,6-8H2,1-5H3,(H,19,20)/t13-,15+,16-,17-,18?/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate?
[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate 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,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 42625288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).