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

C15H22O9S — CID 11164827

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate
SMILESCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyXWFUCHLBRWBKGN-QMIVOQANSA-N
MW378.40 g/mol
LogP0.43
Rot. Bonds6

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate (PubChem CID 11164827) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate
PubChem CID11164827
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate
SMILESCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyXWFUCHLBRWBKGN-QMIVOQANSA-N
XLogP0.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate (CID 11164827) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate is CS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is XWFUCHLBRWBKGN-QMIVOQANSA-N. The full InChI is InChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 378.40 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).