4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C18H21NO8 — CID 140782844

IUPAC4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCC(=O)c1c(C)c(=O)oc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C18H21NO8/c1-7-13(8(2)21)10-4-3-9(5-11(10)26-17(7)24)19-14-16(23)15(22)12(6-20)27-18(14)25/h3-5,12,14-16,18-20,22-23,25H,6H2,1-2H3/t12?,14?,15-,16-,18-/m0/s1
InChIKeyQKMCLLBJPXWDML-XFXHAOAVSA-N
MW379.37 g/mol
LogP-0.48
Rot. Bonds4

About 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 140782844) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID140782844
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCC(=O)c1c(C)c(=O)oc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C18H21NO8/c1-7-13(8(2)21)10-4-3-9(5-11(10)26-17(7)24)19-14-16(23)15(22)12(6-20)27-18(14)25/h3-5,12,14-16,18-20,22-23,25H,6H2,1-2H3/t12?,14?,15-,16-,18-/m0/s1
InChIKeyQKMCLLBJPXWDML-XFXHAOAVSA-N
XLogP-0.48
TPSA149.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099732
4-methyl-3-pyridin-4-yl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087901
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782853
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 140782844) is 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is CC(=O)c1c(C)c(=O)oc2cc(NC3[C@@H](O)OC(CO)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is QKMCLLBJPXWDML-XFXHAOAVSA-N. The full InChI is InChI=1S/C18H21NO8/c1-7-13(8(2)21)10-4-3-9(5-11(10)26-17(7)24)19-14-16(23)15(22)12(6-20)27-18(14)25/h3-5,12,14-16,18-20,22-23,25H,6H2,1-2H3/t12?,14?,15-,16-,18-/m0/s1.
What are the key properties of 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 379.37 g/mol, XLogP of -0.48, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 140782844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).