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

C23H31NO9 — CID 3276186

IUPAC[5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25)
InChIKeyQXLOEENEEZXYQZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.29
Rot. Bonds10

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

[5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate (PubChem CID 3276186) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
PubChem CID3276186
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25)
InChIKeyQXLOEENEEZXYQZ-UHFFFAOYSA-N
XLogP1.29
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate (CID 3276186) is [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate?
The InChIKey is QXLOEENEEZXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate has a molecular weight of 465.50 g/mol, XLogP of 1.29, 10 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-phenylpropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3276186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).