[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate

C20H32O11S — CID 42554903

IUPAC[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate
SMILESCCO[C@H](SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H32O11S/c1-8-26-20(32-9-2)19(31-15(7)25)18(30-14(6)24)17(29-13(5)23)16(28-12(4)22)10-27-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeyLFHSYOGDEXCBQM-MFKWGIFDSA-N
MW480.53 g/mol
LogP1.39
Rot. Bonds14

About [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate

[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate (PubChem CID 42554903) has the molecular formula C20H32O11S and a molecular weight of 480.53 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate
PubChem CID42554903
Molecular FormulaC20H32O11S
Molecular Weight480.53 g/mol
Exact Mass480.17
IUPAC Name[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate
SMILESCCO[C@H](SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H32O11S/c1-8-26-20(32-9-2)19(31-15(7)25)18(30-14(6)24)17(29-13(5)23)16(28-12(4)22)10-27-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeyLFHSYOGDEXCBQM-MFKWGIFDSA-N
XLogP1.39
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate (CID 42554903) is [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate is CCO[C@H](SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate?
The InChIKey is LFHSYOGDEXCBQM-MFKWGIFDSA-N. The full InChI is InChI=1S/C20H32O11S/c1-8-26-20(32-9-2)19(31-15(7)25)18(30-14(6)24)17(29-13(5)23)16(28-12(4)22)10-27-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate?
[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate has a molecular weight of 480.53 g/mol, XLogP of 1.39, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate is sourced from PubChem (CID 42554903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).