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

C22H29NO9 — CID 4647207

IUPAC[5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H29NO9/c1-13(24)23-19-21(31-16(4)27)20(30-15(3)26)18(12-29-14(2)25)32-22(19)28-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)
InChIKeyFMACEGZIOGLACF-UHFFFAOYSA-N
MW451.47 g/mol
LogP0.90
Rot. Bonds9

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

[5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate (PubChem CID 4647207) has the molecular formula C22H29NO9 and a molecular weight of 451.47 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
PubChem CID4647207
Molecular FormulaC22H29NO9
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H29NO9/c1-13(24)23-19-21(31-16(4)27)20(30-15(3)26)18(12-29-14(2)25)32-22(19)28-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)
InChIKeyFMACEGZIOGLACF-UHFFFAOYSA-N
XLogP0.90
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate (CID 4647207) is [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate?
The InChIKey is FMACEGZIOGLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO9/c1-13(24)23-19-21(31-16(4)27)20(30-15(3)26)18(12-29-14(2)25)32-22(19)28-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3,(H,23,24).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate has a molecular weight of 451.47 g/mol, XLogP of 0.90, 9 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-(2-phenylethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 4647207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).