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

C20H26N2O9 — CID 4914417

IUPAC[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Oc2ccccc2N)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H26N2O9/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)31-20(17)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9,21H2,1-4H3,(H,22,23)
InChIKeyWZZGCOPXOMGKET-UHFFFAOYSA-N
MW438.43 g/mol
LogP0.30
Rot. Bonds7

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

[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate (PubChem CID 4914417) has the molecular formula C20H26N2O9 and a molecular weight of 438.43 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
PubChem CID4914417
Molecular FormulaC20H26N2O9
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Oc2ccccc2N)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H26N2O9/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)31-20(17)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9,21H2,1-4H3,(H,22,23)
InChIKeyWZZGCOPXOMGKET-UHFFFAOYSA-N
XLogP0.30
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
CID 51722381
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate (CID 4914417) is [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate is CC(=O)NC1C(Oc2ccccc2N)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is WZZGCOPXOMGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O9/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)31-20(17)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9,21H2,1-4H3,(H,22,23).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 438.43 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 4914417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).