(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate

C17H21NO7S — CID 4596255

IUPAC(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Sc2ccccn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H21NO7S/c1-9-14(23-10(2)19)15(24-11(3)20)16(25-12(4)21)17(22-9)26-13-7-5-6-8-18-13/h5-9,14-17H,1-4H3
InChIKeyXBKOQNIEZLQWIR-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.71
Rot. Bonds5

About (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate

(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate (PubChem CID 4596255) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate
PubChem CID4596255
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Sc2ccccn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H21NO7S/c1-9-14(23-10(2)19)15(24-11(3)20)16(25-12(4)21)17(22-9)26-13-7-5-6-8-18-13/h5-9,14-17H,1-4H3
InChIKeyXBKOQNIEZLQWIR-UHFFFAOYSA-N
XLogP1.71
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 163339393
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate
CID 163207554
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177737
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
CID 22823286
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate (CID 4596255) is (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate is CC(=O)OC1C(C)OC(Sc2ccccn2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate?
The InChIKey is XBKOQNIEZLQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-9-14(23-10(2)19)15(24-11(3)20)16(25-12(4)21)17(22-9)26-13-7-5-6-8-18-13/h5-9,14-17H,1-4H3.
What are the key properties of (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate?
(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate has a molecular weight of 383.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate is sourced from PubChem (CID 4596255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).