[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate

C14H21NO12S — CID 10916926

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OS(=O)(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO12S/c1-6(16)15-11-13(24-8(3)18)12(27-28(20,21)22)10(5-23-7(2)17)26-14(11)25-9(4)19/h10-14H,5H2,1-4H3,(H,15,16)(H,20,21,22)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyZWCZWJXAQFVOIC-KSTCHIGDSA-N
MW427.38 g/mol
LogP-1.54
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate (PubChem CID 10916926) has the molecular formula C14H21NO12S and a molecular weight of 427.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate
PubChem CID10916926
Molecular FormulaC14H21NO12S
Molecular Weight427.38 g/mol
Exact Mass427.08
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OS(=O)(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO12S/c1-6(16)15-11-13(24-8(3)18)12(27-28(20,21)22)10(5-23-7(2)17)26-14(11)25-9(4)19/h10-14H,5H2,1-4H3,(H,15,16)(H,20,21,22)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyZWCZWJXAQFVOIC-KSTCHIGDSA-N
XLogP-1.54
TPSA180.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate (CID 10916926) is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OS(=O)(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate?
The InChIKey is ZWCZWJXAQFVOIC-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H21NO12S/c1-6(16)15-11-13(24-8(3)18)12(27-28(20,21)22)10(5-23-7(2)17)26-14(11)25-9(4)19/h10-14H,5H2,1-4H3,(H,15,16)(H,20,21,22)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate has a molecular weight of 427.38 g/mol, XLogP of -1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10916926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).