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

C24H39NO10 — CID 11961316

IUPAC[(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C24H39NO10/c1-6-10-17(27)31-14-16-22(33-18(28)11-7-2)23(34-19(29)12-8-3)21(25-15(5)26)24(32-16)35-20(30)13-9-4/h16,21-24H,6-14H2,1-5H3,(H,25,26)/t16-,21+,22-,23-,24?/m1/s1
InChIKeyWUQBGYXGTNZCPW-PMPXDBTPSA-N
MW501.57 g/mol
LogP2.33
Rot. Bonds14

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

[(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate (PubChem CID 11961316) has the molecular formula C24H39NO10 and a molecular weight of 501.57 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate
PubChem CID11961316
Molecular FormulaC24H39NO10
Molecular Weight501.57 g/mol
Exact Mass501.26
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C24H39NO10/c1-6-10-17(27)31-14-16-22(33-18(28)11-7-2)23(34-19(29)12-8-3)21(25-15(5)26)24(32-16)35-20(30)13-9-4/h16,21-24H,6-14H2,1-5H3,(H,25,26)/t16-,21+,22-,23-,24?/m1/s1
InChIKeyWUQBGYXGTNZCPW-PMPXDBTPSA-N
XLogP2.33
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.33
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-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate (CID 11961316) is [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
The InChIKey is WUQBGYXGTNZCPW-PMPXDBTPSA-N. The full InChI is InChI=1S/C24H39NO10/c1-6-10-17(27)31-14-16-22(33-18(28)11-7-2)23(34-19(29)12-8-3)21(25-15(5)26)24(32-16)35-20(30)13-9-4/h16,21-24H,6-14H2,1-5H3,(H,25,26)/t16-,21+,22-,23-,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate?
[(2R,3S,4R,5S)-5-acetamido-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate has a molecular weight of 501.57 g/mol, XLogP of 2.33, 14 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-tri(butanoyloxy)oxan-2-yl]methyl butanoate is sourced from PubChem (CID 11961316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).