[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate

C16H26N2O7S — CID 71134959

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate
SMILESCC/N=C(/N[C@@H]1CO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)SC
InChIInChI=1S/C16H26N2O7S/c1-6-17-16(26-5)18-12-7-23-13(8-22-9(2)19)15(25-11(4)21)14(12)24-10(3)20/h12-15H,6-8H2,1-5H3,(H,17,18)/t12-,13-,14-,15-/m1/s1
InChIKeyZUIIIXGSPAJHAK-KBUPBQIOSA-N
MW390.46 g/mol
LogP0.51
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 71134959) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate
PubChem CID71134959
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate
SMILESCC/N=C(/N[C@@H]1CO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)SC
InChIInChI=1S/C16H26N2O7S/c1-6-17-16(26-5)18-12-7-23-13(8-22-9(2)19)15(25-11(4)21)14(12)24-10(3)20/h12-15H,6-8H2,1-5H3,(H,17,18)/t12-,13-,14-,15-/m1/s1
InChIKeyZUIIIXGSPAJHAK-KBUPBQIOSA-N
XLogP0.51
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
CID 526606
[(2R,3R,5S)-3,4-diacetyloxy-5-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 135193868
[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 139093780
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate (CID 71134959) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate is CC/N=C(/N[C@@H]1CO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)SC.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is ZUIIIXGSPAJHAK-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H26N2O7S/c1-6-17-16(26-5)18-12-7-23-13(8-22-9(2)19)15(25-11(4)21)14(12)24-10(3)20/h12-15H,6-8H2,1-5H3,(H,17,18)/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 390.46 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71134959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).