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

C17H24O10S2 — CID 5481351

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
SMILESCCOC(=S)S[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/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyGYORARISFGRNMU-LJIZCISZSA-N
MW452.50 g/mol
LogP1.12
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate (PubChem CID 5481351) has the molecular formula C17H24O10S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
PubChem CID5481351
Molecular FormulaC17H24O10S2
Molecular Weight452.50 g/mol
Exact Mass452.08
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
SMILESCCOC(=S)S[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/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyGYORARISFGRNMU-LJIZCISZSA-N
XLogP1.12
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate (CID 5481351) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate is CCOC(=S)S[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 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is GYORARISFGRNMU-LJIZCISZSA-N. The full InChI is InChI=1S/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 452.50 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 5481351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).