[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate

C16H23NO10S — CID 44568264

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SCC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C16H23NO10S/c1-7(18)23-5-11-13(24-8(2)19)14(25-9(3)20)15(26-10(4)21)16(27-11)28-6-12(17)22/h11,13-16H,5-6H2,1-4H3,(H2,17,22)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyKQIQGAYZDZVMJV-JZYAIQKZSA-N
MW421.40 g/mol
LogP0.30
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 44568264) has the molecular formula C16H23NO10S and a molecular weight of 421.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID44568264
Molecular FormulaC16H23NO10S
Molecular Weight421.40 g/mol
Exact Mass421.10
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SCC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C16H23NO10S/c1-7(18)23-5-11-13(24-8(2)19)14(25-9(3)20)15(26-10(4)21)16(27-11)28-6-12(17)22/h11,13-16H,5-6H2,1-4H3,(H2,17,22)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyKQIQGAYZDZVMJV-JZYAIQKZSA-N
XLogP0.30
TPSA183.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms28
Complexity625

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate (CID 44568264) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SCC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is KQIQGAYZDZVMJV-JZYAIQKZSA-N. The full InChI is InChI=1S/C16H23NO10S/c1-7(18)23-5-11-13(24-8(2)19)14(25-9(3)20)15(26-10(4)21)16(27-11)28-6-12(17)22/h11,13-16H,5-6H2,1-4H3,(H2,17,22)/t11-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 421.40 g/mol, XLogP of 0.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 44568264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).