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

C16H22N2O10 — CID 10949431

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H22N2O10/c1-8(19)17-14-12(5-6-18(23)24)28-13(7-25-9(2)20)15(26-10(3)21)16(14)27-11(4)22/h5-6,12-16H,7H2,1-4H3,(H,17,19)/b6-5+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyURKBGZSLCUBNHB-PZXFSBAJSA-N
MW402.36 g/mol
LogP-0.52
Rot. Bonds7

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

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate (PubChem CID 10949431) has the molecular formula C16H22N2O10 and a molecular weight of 402.36 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate
PubChem CID10949431
Molecular FormulaC16H22N2O10
Molecular Weight402.36 g/mol
Exact Mass402.13
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H22N2O10/c1-8(19)17-14-12(5-6-18(23)24)28-13(7-25-9(2)20)15(26-10(3)21)16(14)27-11(4)22/h5-6,12-16H,7H2,1-4H3,(H,17,19)/b6-5+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyURKBGZSLCUBNHB-PZXFSBAJSA-N
XLogP-0.52
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate (CID 10949431) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1/C=C/[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate?
The InChIKey is URKBGZSLCUBNHB-PZXFSBAJSA-N. The full InChI is InChI=1S/C16H22N2O10/c1-8(19)17-14-12(5-6-18(23)24)28-13(7-25-9(2)20)15(26-10(3)21)16(14)27-11(4)22/h5-6,12-16H,7H2,1-4H3,(H,17,19)/b6-5+/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate has a molecular weight of 402.36 g/mol, XLogP of -0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10949431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).