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

C16H19NO7 — CID 140782833

IUPAC4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1cc(=O)oc2cc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)17-13-15(21)14(20)11(6-18)24-16(13)22/h2-5,11,13-18,20-22H,6H2,1H3/t11?,13?,14-,15-,16-/m1/s1
InChIKeyQAINOMONCYLHEW-MKKQRFEJSA-N
MW337.33 g/mol
LogP-0.69
Rot. Bonds3

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

4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 140782833) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID140782833
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1cc(=O)oc2cc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)17-13-15(21)14(20)11(6-18)24-16(13)22/h2-5,11,13-18,20-22H,6H2,1H3/t11?,13?,14-,15-,16-/m1/s1
InChIKeyQAINOMONCYLHEW-MKKQRFEJSA-N
XLogP-0.69
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782853
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
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-methyl-3-pyridin-4-yl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087901
4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099732
deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 157428647
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 140782833) is 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is Cc1cc(=O)oc2cc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)ccc12.
What is the InChIKey of 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is QAINOMONCYLHEW-MKKQRFEJSA-N. The full InChI is InChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)17-13-15(21)14(20)11(6-18)24-16(13)22/h2-5,11,13-18,20-22H,6H2,1H3/t11?,13?,14-,15-,16-/m1/s1.
What are the key properties of 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 337.33 g/mol, XLogP of -0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 140782833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).