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

C18H29NO8 — CID 56968124

IUPAC[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)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]1CC(C)C
InChIInChI=1S/C18H29NO8/c1-9(2)7-14-16(19-10(3)20)18(26-13(6)23)17(25-12(5)22)15(27-14)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyFXKOMMCADWTBAX-FLXSYLCISA-N
MW387.43 g/mol
LogP0.73
Rot. Bonds7

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

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate (PubChem CID 56968124) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
PubChem CID56968124
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)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]1CC(C)C
InChIInChI=1S/C18H29NO8/c1-9(2)7-14-16(19-10(3)20)18(26-13(6)23)17(25-12(5)22)15(27-14)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyFXKOMMCADWTBAX-FLXSYLCISA-N
XLogP0.73
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(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
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate (CID 56968124) is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)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]1CC(C)C.
What is the InChIKey of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The InChIKey is FXKOMMCADWTBAX-FLXSYLCISA-N. The full InChI is InChI=1S/C18H29NO8/c1-9(2)7-14-16(19-10(3)20)18(26-13(6)23)17(25-12(5)22)15(27-14)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate has a molecular weight of 387.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 56968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).