[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate

C21H26BrNO9 — CID 3115263

IUPAC[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCc2cccc(Br)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26BrNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-6-5-7-16(22)8-15/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)
InChIKeyBAWKASVQYQUJCP-UHFFFAOYSA-N
MW516.34 g/mol
LogP1.62
Rot. Bonds8

About [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 3115263) has the molecular formula C21H26BrNO9 and a molecular weight of 516.34 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate
PubChem CID3115263
Molecular FormulaC21H26BrNO9
Molecular Weight516.34 g/mol
Exact Mass515.08
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCc2cccc(Br)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26BrNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-6-5-7-16(22)8-15/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)
InChIKeyBAWKASVQYQUJCP-UHFFFAOYSA-N
XLogP1.62
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate (CID 3115263) is [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCc2cccc(Br)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate?
The InChIKey is BAWKASVQYQUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-6-5-7-16(22)8-15/h5-8,17-21H,9-10H2,1-4H3,(H,23,24).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 516.34 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[(3-bromophenyl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).