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

C22H27NO10 — CID 2960062

IUPAC[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate
SMILESCC(=O)NC1C(OC(=O)Cc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H27NO10/c1-12(24)23-19-21(31-15(4)27)20(30-14(3)26)17(11-29-13(2)25)32-22(19)33-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,24)
InChIKeyIFFBJMVVZVNCMK-UHFFFAOYSA-N
MW465.46 g/mol
LogP0.43
Rot. Bonds8

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

[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate (PubChem CID 2960062) has the molecular formula C22H27NO10 and a molecular weight of 465.46 g/mol. Its IUPAC name is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate
PubChem CID2960062
Molecular FormulaC22H27NO10
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate
SMILESCC(=O)NC1C(OC(=O)Cc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H27NO10/c1-12(24)23-19-21(31-15(4)27)20(30-14(3)26)17(11-29-13(2)25)32-22(19)33-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,24)
InChIKeyIFFBJMVVZVNCMK-UHFFFAOYSA-N
XLogP0.43
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.43
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 [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate?
The IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate (CID 2960062) is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate.
What is the SMILES notation for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate?
The canonical SMILES for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate is CC(=O)NC1C(OC(=O)Cc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate?
The InChIKey is IFFBJMVVZVNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO10/c1-12(24)23-19-21(31-15(4)27)20(30-14(3)26)17(11-29-13(2)25)32-22(19)33-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,24).
What are the key properties of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate?
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate has a molecular weight of 465.46 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-phenylacetate is sourced from PubChem (CID 2960062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).