(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate

C15H22O11S2 — CID 22340264

IUPAC(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(SS(C)(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O11S2/c1-7(16)22-6-11-12(23-8(2)17)13(24-9(3)18)14(25-10(4)19)15(26-11)27-28(5,20)21/h11-15H,6H2,1-5H3
InChIKeyIQLJSXWXOFAZAS-UHFFFAOYSA-N
MW442.46 g/mol
LogP-0.24
Rot. Bonds7

About (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate (PubChem CID 22340264) has the molecular formula C15H22O11S2 and a molecular weight of 442.46 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
PubChem CID22340264
Molecular FormulaC15H22O11S2
Molecular Weight442.46 g/mol
Exact Mass442.06
IUPAC Name(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(SS(C)(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O11S2/c1-7(16)22-6-11-12(23-8(2)17)13(24-9(3)18)14(25-10(4)19)15(26-11)27-28(5,20)21/h11-15H,6H2,1-5H3
InChIKeyIQLJSXWXOFAZAS-UHFFFAOYSA-N
XLogP-0.24
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 101469504
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate (CID 22340264) is (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(SS(C)(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is IQLJSXWXOFAZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O11S2/c1-7(16)22-6-11-12(23-8(2)17)13(24-9(3)18)14(25-10(4)19)15(26-11)27-28(5,20)21/h11-15H,6H2,1-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 442.46 g/mol, XLogP of -0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 22340264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).