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

C13H19NO8S — CID 44568267

IUPAC[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1SCC(N)=O
InChIInChI=1S/C13H19NO8S/c1-6(15)20-9-4-19-13(23-5-10(14)18)12(22-8(3)17)11(9)21-7(2)16/h9,11-13H,4-5H2,1-3H3,(H2,14,18)/t9-,11-,12-,13+/m1/s1
InChIKeyPLSZOXAUQRSDSI-JHEVNIALSA-N
MW349.36 g/mol
LogP-0.64
Rot. Bonds6

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

[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate (PubChem CID 44568267) has the molecular formula C13H19NO8S and a molecular weight of 349.36 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
PubChem CID44568267
Molecular FormulaC13H19NO8S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1SCC(N)=O
InChIInChI=1S/C13H19NO8S/c1-6(15)20-9-4-19-13(23-5-10(14)18)12(22-8(3)17)11(9)21-7(2)16/h9,11-13H,4-5H2,1-3H3,(H2,14,18)/t9-,11-,12-,13+/m1/s1
InChIKeyPLSZOXAUQRSDSI-JHEVNIALSA-N
XLogP-0.64
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate (CID 44568267) is [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1SCC(N)=O.
What is the InChIKey of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate?
The InChIKey is PLSZOXAUQRSDSI-JHEVNIALSA-N. The full InChI is InChI=1S/C13H19NO8S/c1-6(15)20-9-4-19-13(23-5-10(14)18)12(22-8(3)17)11(9)21-7(2)16/h9,11-13H,4-5H2,1-3H3,(H2,14,18)/t9-,11-,12-,13+/m1/s1.
What are the key properties of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate?
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate has a molecular weight of 349.36 g/mol, XLogP of -0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 44568267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).