[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate

C13H20O7S — CID 174063946

IUPAC[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C13H20O7S/c1-6-11(17)10(5-18-7(2)14)20-13(21-9(4)16)12(6)19-8(3)15/h6,10-13,17H,5H2,1-4H3/t6-,10?,11+,12?,13+/m0/s1
InChIKeyOCKWSOKJSMOLST-HVIMGMPOSA-N
MW320.36 g/mol
LogP0.48
Rot. Bonds4

About [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate

[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 174063946) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate
PubChem CID174063946
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C13H20O7S/c1-6-11(17)10(5-18-7(2)14)20-13(21-9(4)16)12(6)19-8(3)15/h6,10-13,17H,5H2,1-4H3/t6-,10?,11+,12?,13+/m0/s1
InChIKeyOCKWSOKJSMOLST-HVIMGMPOSA-N
XLogP0.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate (CID 174063946) is [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]1O.
What is the InChIKey of [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is OCKWSOKJSMOLST-HVIMGMPOSA-N. The full InChI is InChI=1S/C13H20O7S/c1-6-11(17)10(5-18-7(2)14)20-13(21-9(4)16)12(6)19-8(3)15/h6,10-13,17H,5H2,1-4H3/t6-,10?,11+,12?,13+/m0/s1.
What are the key properties of [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 320.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-5-acetyloxy-6-acetylsulfanyl-3-hydroxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 174063946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).