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

C17H19NO8 — CID 129087927

IUPAC3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCC(=O)c1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C17H19NO8/c1-7(20)10-4-8-2-3-9(5-11(8)25-16(10)23)18-13-15(22)14(21)12(6-19)26-17(13)24/h2-5,12-15,17-19,21-22,24H,6H2,1H3/t12?,13?,14-,15-,17?/m1/s1
InChIKeyLOYNGXFDLGSBFI-KDUKZITGSA-N
MW365.34 g/mol
LogP-0.79
Rot. Bonds4

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

3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129087927) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID129087927
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCC(=O)c1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C17H19NO8/c1-7(20)10-4-8-2-3-9(5-11(8)25-16(10)23)18-13-15(22)14(21)12(6-19)26-17(13)24/h2-5,12-15,17-19,21-22,24H,6H2,1H3/t12?,13?,14-,15-,17?/m1/s1
InChIKeyLOYNGXFDLGSBFI-KDUKZITGSA-N
XLogP-0.79
TPSA149.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941
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
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 118297625
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129087927) is 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is CC(=O)c1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is LOYNGXFDLGSBFI-KDUKZITGSA-N. The full InChI is InChI=1S/C17H19NO8/c1-7(20)10-4-8-2-3-9(5-11(8)25-16(10)23)18-13-15(22)14(21)12(6-19)26-17(13)24/h2-5,12-15,17-19,21-22,24H,6H2,1H3/t12?,13?,14-,15-,17?/m1/s1.
What are the key properties of 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 365.34 g/mol, XLogP of -0.79, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129087927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).