[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate

C18H27NO10 — CID 42625287

IUPAC[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
SMILESCCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)29-18-15(19-9(2)20)17(27-12(5)23)16(26-11(4)22)13(28-18)8-25-10(3)21/h13,15-18H,6-8H2,1-5H3,(H,19,20)/t13-,15+,16-,17-,18?/m1/s1
InChIKeySDHLHFVBDOEAQI-GAMQSXCYSA-N
MW417.41 g/mol
LogP-0.01
Rot. Bonds8

About [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate

[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate (PubChem CID 42625287) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
PubChem CID42625287
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
SMILESCCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C18H27NO10/c1-6-7-14(24)29-18-15(19-9(2)20)17(27-12(5)23)16(26-11(4)22)13(28-18)8-25-10(3)21/h13,15-18H,6-8H2,1-5H3,(H,19,20)/t13-,15+,16-,17-,18?/m1/s1
InChIKeySDHLHFVBDOEAQI-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 [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate?
The IUPAC name of [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate (CID 42625287) is [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate.
What is the SMILES notation for [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate?
The canonical SMILES for [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate is CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O.
What is the InChIKey of [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate?
The InChIKey is SDHLHFVBDOEAQI-GAMQSXCYSA-N. The full InChI is InChI=1S/C18H27NO10/c1-6-7-14(24)29-18-15(19-9(2)20)17(27-12(5)23)16(26-11(4)22)13(28-18)8-25-10(3)21/h13,15-18H,6-8H2,1-5H3,(H,19,20)/t13-,15+,16-,17-,18?/m1/s1.
What are the key properties of [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate?
[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 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 [(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate is sourced from PubChem (CID 42625287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).