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

C21H25NO10 — CID 538831

IUPAC[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)22-17-19(30-14(4)26)18(29-13(3)25)16(10-28-12(2)24)31-21(17)32-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,23)
InChIKeyDLKRIXVLJJCBNV-UHFFFAOYSA-N
MW451.43 g/mol
LogP0.50
Rot. Bonds7

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

[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate (PubChem CID 538831) has the molecular formula C21H25NO10 and a molecular weight of 451.43 g/mol. Its IUPAC name is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate.

Molecular Properties

Compound Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
PubChem CID538831
Molecular FormulaC21H25NO10
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)22-17-19(30-14(4)26)18(29-13(3)25)16(10-28-12(2)24)31-21(17)32-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,23)
InChIKeyDLKRIXVLJJCBNV-UHFFFAOYSA-N
XLogP0.50
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 50.50
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] benzoate?
The IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate (CID 538831) is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate.
What is the SMILES notation for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate?
The canonical SMILES for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate is CC(=O)NC1C(OC(=O)c2ccccc2)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] benzoate?
The InChIKey is DLKRIXVLJJCBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO10/c1-11(23)22-17-19(30-14(4)26)18(29-13(3)25)16(10-28-12(2)24)31-21(17)32-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,23).
What are the key properties of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate?
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate has a molecular weight of 451.43 g/mol, XLogP of 0.50, 7 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] benzoate is sourced from PubChem (CID 538831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).