methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate

C18H26O12S — CID 102281277

IUPACmethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate
SMILESCOC(=O)CCS(=O)[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/C18H26O12S/c1-9(19)26-8-13-15(27-10(2)20)16(28-11(3)21)17(29-12(4)22)18(30-13)31(24)7-6-14(23)25-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+,31?/m1/s1
InChIKeyRENPFKMXJVHCDJ-IZVKOHMMSA-N
MW466.46 g/mol
LogP-0.62
Rot. Bonds9

About methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate

methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate (PubChem CID 102281277) has the molecular formula C18H26O12S and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate
PubChem CID102281277
Molecular FormulaC18H26O12S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Namemethyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate
SMILESCOC(=O)CCS(=O)[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/C18H26O12S/c1-9(19)26-8-13-15(27-10(2)20)16(28-11(3)21)17(29-12(4)22)18(30-13)31(24)7-6-14(23)25-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+,31?/m1/s1
InChIKeyRENPFKMXJVHCDJ-IZVKOHMMSA-N
XLogP-0.62
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfinyl)oxan-2-yl]methyl acetate
CID 101199038
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate
CID 11711727
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
CID 102281278
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate?
The IUPAC name of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate (CID 102281277) is methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate is COC(=O)CCS(=O)[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 methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate?
The InChIKey is RENPFKMXJVHCDJ-IZVKOHMMSA-N. The full InChI is InChI=1S/C18H26O12S/c1-9(19)26-8-13-15(27-10(2)20)16(28-11(3)21)17(29-12(4)22)18(30-13)31(24)7-6-14(23)25-5/h13,15-18H,6-8H2,1-5H3/t13-,15-,16+,17-,18+,31?/m1/s1.
What are the key properties of methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate?
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate has a molecular weight of 466.46 g/mol, XLogP of -0.62, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfinylpropanoate is sourced from PubChem (CID 102281277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).