[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate

C18H21NO11S — CID 3356504

IUPAC[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COS(=O)(=O)O)C(O)C1O
InChIInChI=1S/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26)
InChIKeyFEMWMNCEGXUBRL-UHFFFAOYSA-N
MW459.43 g/mol
LogP-0.75
Rot. Bonds6

About [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate

[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 3356504) has the molecular formula C18H21NO11S and a molecular weight of 459.43 g/mol. Its IUPAC name is [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID3356504
Molecular FormulaC18H21NO11S
Molecular Weight459.43 g/mol
Exact Mass459.08
IUPAC Name[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COS(=O)(=O)O)C(O)C1O
InChIInChI=1S/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26)
InChIKeyFEMWMNCEGXUBRL-UHFFFAOYSA-N
XLogP-0.75
TPSA181.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,4R,5S,6R)-2-[(2S,3S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 125037641
N-[(2S,3R,4S,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 98046971
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89319328
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
CID 102504974
N-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124934536
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 11596346
[(2R,3R,4R,5R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 102177029
sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate
CID 134814102
4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 167146505
N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 3541136
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate
CID 72547515
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate (CID 3356504) is [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COS(=O)(=O)O)C(O)C1O.
What is the InChIKey of [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is FEMWMNCEGXUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26).
What are the key properties of [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate?
[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 459.43 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 3356504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).