[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate

C23H40N2O14S — CID 165014601

IUPAC[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate
SMILESCC(=O)NC1C(OC(C)=O)OC(CO)C(O)C1C.CC(=O)NC1C(OC(C)=O)OC(COS(C)(=O)=O)C(O)C1C
InChIInChI=1S/C12H21NO8S.C11H19NO6/c1-6-10(13-7(2)14)12(20-8(3)15)21-9(11(6)16)5-19-22(4,17)18;1-5-9(12-6(2)14)11(17-7(3)15)18-8(4-13)10(5)16/h6,9-12,16H,5H2,1-4H3,(H,13,14);5,8-11,13,16H,4H2,1-3H3,(H,12,14)
InChIKeyKFNUVYXSHCFAKS-UHFFFAOYSA-N
MW600.64 g/mol
LogP-2.48
Rot. Bonds8

About [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate

[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate (PubChem CID 165014601) has the molecular formula C23H40N2O14S and a molecular weight of 600.64 g/mol. Its IUPAC name is [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate
PubChem CID165014601
Molecular FormulaC23H40N2O14S
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate
SMILESCC(=O)NC1C(OC(C)=O)OC(CO)C(O)C1C.CC(=O)NC1C(OC(C)=O)OC(COS(C)(=O)=O)C(O)C1C
InChIInChI=1S/C12H21NO8S.C11H19NO6/c1-6-10(13-7(2)14)12(20-8(3)15)21-9(11(6)16)5-19-22(4,17)18;1-5-9(12-6(2)14)11(17-7(3)15)18-8(4-13)10(5)16/h6,9-12,16H,5H2,1-4H3,(H,13,14);5,8-11,13,16H,4H2,1-3H3,(H,12,14)
InChIKeyKFNUVYXSHCFAKS-UHFFFAOYSA-N
XLogP-2.48
TPSA233.32 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate
CID 167078937
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 135014342
3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 58719516
[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate
CID 122493868
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 91848878
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 172638733
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate?
The IUPAC name of [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate (CID 165014601) is [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate is CC(=O)NC1C(OC(C)=O)OC(CO)C(O)C1C.CC(=O)NC1C(OC(C)=O)OC(COS(C)(=O)=O)C(O)C1C.
What is the InChIKey of [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate?
The InChIKey is KFNUVYXSHCFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8S.C11H19NO6/c1-6-10(13-7(2)14)12(20-8(3)15)21-9(11(6)16)5-19-22(4,17)18;1-5-9(12-6(2)14)11(17-7(3)15)18-8(4-13)10(5)16/h6,9-12,16H,5H2,1-4H3,(H,13,14);5,8-11,13,16H,4H2,1-3H3,(H,12,14).
What are the key properties of [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate?
[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate has a molecular weight of 600.64 g/mol, XLogP of -2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 165014601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).