[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate

C18H25NO7 — CID 562071

IUPAC[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate
SMILESCOCC1OC(OC(=O)c2ccccc2)C(NC(C)=O)C(OC)C1OC
InChIInChI=1S/C18H25NO7/c1-11(20)19-14-16(24-4)15(23-3)13(10-22-2)25-18(14)26-17(21)12-8-6-5-7-9-12/h5-9,13-16,18H,10H2,1-4H3,(H,19,20)
InChIKeyIDCGYNFFHLZQGX-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.75
Rot. Bonds7

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

[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate (PubChem CID 562071) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate.

Molecular Properties

Compound Name[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate
PubChem CID562071
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Name[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate
SMILESCOCC1OC(OC(=O)c2ccccc2)C(NC(C)=O)C(OC)C1OC
InChIInChI=1S/C18H25NO7/c1-11(20)19-14-16(24-4)15(23-3)13(10-22-2)25-18(14)26-17(21)12-8-6-5-7-9-12/h5-9,13-16,18H,10H2,1-4H3,(H,19,20)
InChIKeyIDCGYNFFHLZQGX-UHFFFAOYSA-N
XLogP0.75
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate?
The IUPAC name of [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate (CID 562071) is [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate.
What is the SMILES notation for [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate?
The canonical SMILES for [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate is COCC1OC(OC(=O)c2ccccc2)C(NC(C)=O)C(OC)C1OC.
What is the InChIKey of [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate?
The InChIKey is IDCGYNFFHLZQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7/c1-11(20)19-14-16(24-4)15(23-3)13(10-22-2)25-18(14)26-17(21)12-8-6-5-7-9-12/h5-9,13-16,18H,10H2,1-4H3,(H,19,20).
What are the key properties of [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate?
[3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate has a molecular weight of 367.40 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl] benzoate is sourced from PubChem (CID 562071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).