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

C17H23NO8S — CID 176722795

IUPAC[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
SMILESC#CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C17H23NO8S/c1-6-7-27-17-14(18-9(2)19)16(25-12(5)22)15(24-11(4)21)13(26-17)8-23-10(3)20/h1,13-17H,7-8H2,2-5H3,(H,18,19)/t13?,14-,15-,16?,17-/m0/s1
InChIKeyBJKMRUCPBXJSOI-QDZBGDLPSA-N
MW401.44 g/mol
LogP0.01
Rot. Bonds7

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

[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate (PubChem CID 176722795) has the molecular formula C17H23NO8S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
PubChem CID176722795
Molecular FormulaC17H23NO8S
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
SMILESC#CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C17H23NO8S/c1-6-7-27-17-14(18-9(2)19)16(25-12(5)22)15(24-11(4)21)13(26-17)8-23-10(3)20/h1,13-17H,7-8H2,2-5H3,(H,18,19)/t13?,14-,15-,16?,17-/m0/s1
InChIKeyBJKMRUCPBXJSOI-QDZBGDLPSA-N
XLogP0.01
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[(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
[(3S,4R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 158503707
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 91691654
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
CID 139262900
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate (CID 176722795) is [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate is C#CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1NC(C)=O.
What is the InChIKey of [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is BJKMRUCPBXJSOI-QDZBGDLPSA-N. The full InChI is InChI=1S/C17H23NO8S/c1-6-7-27-17-14(18-9(2)19)16(25-12(5)22)15(24-11(4)21)13(26-17)8-23-10(3)20/h1,13-17H,7-8H2,2-5H3,(H,18,19)/t13?,14-,15-,16?,17-/m0/s1.
What are the key properties of [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate?
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 401.44 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 176722795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).