(2-acetamido-3,4,5-triacetyloxyhexyl) acetate

C16H25NO9 — CID 558695

IUPAC(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C16H25NO9/c1-8(24-11(4)20)15(25-12(5)21)16(26-13(6)22)14(17-9(2)18)7-23-10(3)19/h8,14-16H,7H2,1-6H3,(H,17,18)
InChIKeyHEZIWZQSGOXISL-UHFFFAOYSA-N
MW375.37 g/mol
LogP-0.13
Rot. Bonds9

About (2-acetamido-3,4,5-triacetyloxyhexyl) acetate

(2-acetamido-3,4,5-triacetyloxyhexyl) acetate (PubChem CID 558695) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is (2-acetamido-3,4,5-triacetyloxyhexyl) acetate.

Molecular Properties

Compound Name(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
PubChem CID558695
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C16H25NO9/c1-8(24-11(4)20)15(25-12(5)21)16(26-13(6)22)14(17-9(2)18)7-23-10(3)19/h8,14-16H,7H2,1-6H3,(H,17,18)
InChIKeyHEZIWZQSGOXISL-UHFFFAOYSA-N
XLogP-0.13
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
CID 101222451
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
CID 130195858
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910
(3,4-diacetyloxy-2-ethenoxypentyl) acetate
CID 123279901
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
2-acetyloxypropyl acetate;propan-2-one
CID 159489239

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3,4,5-triacetyloxyhexyl) acetate?
The IUPAC name of (2-acetamido-3,4,5-triacetyloxyhexyl) acetate (CID 558695) is (2-acetamido-3,4,5-triacetyloxyhexyl) acetate.
What is the SMILES notation for (2-acetamido-3,4,5-triacetyloxyhexyl) acetate?
The canonical SMILES for (2-acetamido-3,4,5-triacetyloxyhexyl) acetate is CC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of (2-acetamido-3,4,5-triacetyloxyhexyl) acetate?
The InChIKey is HEZIWZQSGOXISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO9/c1-8(24-11(4)20)15(25-12(5)21)16(26-13(6)22)14(17-9(2)18)7-23-10(3)19/h8,14-16H,7H2,1-6H3,(H,17,18).
What are the key properties of (2-acetamido-3,4,5-triacetyloxyhexyl) acetate?
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate has a molecular weight of 375.37 g/mol, XLogP of -0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3,4,5-triacetyloxyhexyl) acetate is sourced from PubChem (CID 558695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).