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

C18H26O11S — CID 131700235

IUPAC[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCSC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O11S/c1-9(19)25-8-14-15(26-10(2)20)16(27-11(3)21)17(28-12(4)22)18(29-14)24-6-7-30-13(5)23/h14-18H,6-8H2,1-5H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyGXVQXAUNYBLARZ-QOGDJRHHSA-N
MW450.46 g/mol
LogP0.37
Rot. Bonds9

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

[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate (PubChem CID 131700235) has the molecular formula C18H26O11S and a molecular weight of 450.46 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
PubChem CID131700235
Molecular FormulaC18H26O11S
Molecular Weight450.46 g/mol
Exact Mass450.12
IUPAC Name[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCSC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O11S/c1-9(19)25-8-14-15(26-10(2)20)16(27-11(3)21)17(28-12(4)22)18(29-14)24-6-7-30-13(5)23/h14-18H,6-8H2,1-5H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyGXVQXAUNYBLARZ-QOGDJRHHSA-N
XLogP0.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 11113138
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-acetylsulfanylpentoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11320273
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate (CID 131700235) is [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCSC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate?
The InChIKey is GXVQXAUNYBLARZ-QOGDJRHHSA-N. The full InChI is InChI=1S/C18H26O11S/c1-9(19)25-8-14-15(26-10(2)20)16(27-11(3)21)17(28-12(4)22)18(29-14)24-6-7-30-13(5)23/h14-18H,6-8H2,1-5H3/t14?,15-,16?,17?,18-/m1/s1.
What are the key properties of [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate?
[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate has a molecular weight of 450.46 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 131700235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).