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

C18H25BrO13S — CID 102281285

IUPACmethyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)[C@@H]1O[C@](Br)(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25BrO13S/c1-9(20)28-8-18(19)16(31-12(4)23)14(29-10(2)21)15(30-11(3)22)17(32-18)33(25,26)7-6-13(24)27-5/h14-17H,6-8H2,1-5H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyBQWDIDBKZPJGIJ-DFBDCSAJSA-N
MW561.36 g/mol
LogP-0.23
Rot. Bonds9

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

methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate (PubChem CID 102281285) has the molecular formula C18H25BrO13S and a molecular weight of 561.36 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate
PubChem CID102281285
Molecular FormulaC18H25BrO13S
Molecular Weight561.36 g/mol
Exact Mass560.02
IUPAC Namemethyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)[C@@H]1O[C@](Br)(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25BrO13S/c1-9(20)28-8-18(19)16(31-12(4)23)14(29-10(2)21)15(30-11(3)22)17(32-18)33(25,26)7-6-13(24)27-5/h14-17H,6-8H2,1-5H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyBQWDIDBKZPJGIJ-DFBDCSAJSA-N
XLogP-0.23
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
CID 102281278
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(1S,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137
methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 130330879
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
CID 131874094
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
CID 79848100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate (CID 102281285) is methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)[C@@H]1O[C@](Br)(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,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate?
The InChIKey is BQWDIDBKZPJGIJ-DFBDCSAJSA-N. The full InChI is InChI=1S/C18H25BrO13S/c1-9(20)28-8-18(19)16(31-12(4)23)14(29-10(2)21)15(30-11(3)22)17(32-18)33(25,26)7-6-13(24)27-5/h14-17H,6-8H2,1-5H3/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate?
methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate has a molecular weight of 561.36 g/mol, XLogP of -0.23, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate is sourced from PubChem (CID 102281285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).