[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate

C18H27NO10S2 — CID 139262900

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESC=CS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C18H27NO10S2/c1-6-31(24,25)8-7-30-18-15(19-10(2)20)17(28-13(5)23)16(27-12(4)22)14(29-18)9-26-11(3)21/h6,14-18H,1,7-9H2,2-5H3,(H,19,20)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyWIRIHTZPTSEZCH-ZKXLYKBJSA-N
MW481.55 g/mol
LogP-0.07
Rot. Bonds10

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 139262900) has the molecular formula C18H27NO10S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
PubChem CID139262900
Molecular FormulaC18H27NO10S2
Molecular Weight481.55 g/mol
Exact Mass481.11
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESC=CS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C18H27NO10S2/c1-6-31(24,25)8-7-30-18-15(19-10(2)20)17(28-13(5)23)16(27-12(4)22)14(29-18)9-26-11(3)21/h6,14-18H,1,7-9H2,2-5H3,(H,19,20)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyWIRIHTZPTSEZCH-ZKXLYKBJSA-N
XLogP-0.07
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
CID 21058824
methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
CID 22298273
[(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 102303040
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 11977295
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 91691654
[(3S,4R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 158503707
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate (CID 139262900) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate is C=CS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The InChIKey is WIRIHTZPTSEZCH-ZKXLYKBJSA-N. The full InChI is InChI=1S/C18H27NO10S2/c1-6-31(24,25)8-7-30-18-15(19-10(2)20)17(28-13(5)23)16(27-12(4)22)14(29-18)9-26-11(3)21/h6,14-18H,1,7-9H2,2-5H3,(H,19,20)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 481.55 g/mol, XLogP of -0.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 139262900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).