[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate

C18H25NO11 — CID 91178563

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N(C(C)=O)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO11/c1-8(20)19(9(2)21)15-17(28-12(5)24)16(27-11(4)23)14(7-26-10(3)22)30-18(15)29-13(6)25/h14-18H,7H2,1-6H3/t14-,15-,16-,17-,18?/m1/s1
InChIKeyJXMQAZRXHKKYKN-XNIMBYMISA-N
MW431.39 g/mol
LogP-0.54
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate (PubChem CID 91178563) has the molecular formula C18H25NO11 and a molecular weight of 431.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
PubChem CID91178563
Molecular FormulaC18H25NO11
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N(C(C)=O)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO11/c1-8(20)19(9(2)21)15-17(28-12(5)24)16(27-11(4)23)14(7-26-10(3)22)30-18(15)29-13(6)25/h14-18H,7H2,1-6H3/t14-,15-,16-,17-,18?/m1/s1
InChIKeyJXMQAZRXHKKYKN-XNIMBYMISA-N
XLogP-0.54
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-Bromoacetyl-beta-D-glucosamine tetra-O-acetate
CID 198514
N-bromoacetyl-beta-D-galactosamine tetra-O-acetate
CID 198515
N-Acetyl-beta-D-glucosamine tetraacetate
CID 99461
(2R,3S,4R,5R,6R)-5-acetamido-2-(acetoxymethyl)-6-(cyclohexyloxy)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 11166279
D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 11710828
2-acetamido-1,3,4,6-tetra-O-acetyl-2-deoxymannopyranose
CID 127132
[(2R,3S,4R,5R)-3,4,6-triacetoxy-5-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]methyl acetate
CID 11037598
But4ManNAc
CID 11961316
[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
CID 42625287
[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate
CID 42625288
Glucose, 2-deoxy-2-(fluoroacetamido)-1,3,4,6-tetra-O-acetyl-, beta-D-
CID 215218
beta-D-Galactopyranose, 2-deoxy-2-((2-fluoroacetyl)amino)-, 1,3,4,6-tetraacetate
CID 3052159

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate (CID 91178563) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N(C(C)=O)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate?
The InChIKey is JXMQAZRXHKKYKN-XNIMBYMISA-N. The full InChI is InChI=1S/C18H25NO11/c1-8(20)19(9(2)21)15-17(28-12(5)24)16(27-11(4)23)14(7-26-10(3)22)30-18(15)29-13(6)25/h14-18H,7H2,1-6H3/t14-,15-,16-,17-,18?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate has a molecular weight of 431.39 g/mol, XLogP of -0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 91178563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).