(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate

C20H30O12S — CID 5166521

IUPAC(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate
SMILESCCSC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H30O12S/c1-8-33-20(32-15(7)26)19(31-14(6)25)18(30-13(5)24)17(29-12(4)23)16(28-11(3)22)9-27-10(2)21/h16-20H,8-9H2,1-7H3
InChIKeySYNRYQHSDXROJJ-UHFFFAOYSA-N
MW494.52 g/mol
LogP0.92
Rot. Bonds13

About (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate

(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate (PubChem CID 5166521) has the molecular formula C20H30O12S and a molecular weight of 494.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate
PubChem CID5166521
Molecular FormulaC20H30O12S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate
SMILESCCSC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H30O12S/c1-8-33-20(32-15(7)26)19(31-14(6)25)18(30-13(5)24)17(29-12(4)23)16(28-11(3)22)9-27-10(2)21/h16-20H,8-9H2,1-7H3
InChIKeySYNRYQHSDXROJJ-UHFFFAOYSA-N
XLogP0.92
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate?
The IUPAC name of (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate (CID 5166521) is (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate.
What is the SMILES notation for (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate?
The canonical SMILES for (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate is CCSC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate?
The InChIKey is SYNRYQHSDXROJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O12S/c1-8-33-20(32-15(7)26)19(31-14(6)25)18(30-13(5)24)17(29-12(4)23)16(28-11(3)22)9-27-10(2)21/h16-20H,8-9H2,1-7H3.
What are the key properties of (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate?
(2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate has a molecular weight of 494.52 g/mol, XLogP of 0.92, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentaacetyloxy-6-ethylsulfanylhexyl) acetate is sourced from PubChem (CID 5166521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).