2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde

C16H17NO8 — CID 129087921

IUPAC2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
SMILESO=Cc1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C16H17NO8/c18-5-8-3-7-1-2-9(4-10(7)24-15(8)22)17-12-14(21)13(20)11(6-19)25-16(12)23/h1-5,11-14,16-17,19-21,23H,6H2/t11?,12?,13-,14-,16?/m1/s1
InChIKeyKHKOMGHEYWRLDK-QAALLOGESA-N
MW351.31 g/mol
LogP-1.18
Rot. Bonds4

About 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde

2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde (PubChem CID 129087921) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
PubChem CID129087921
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
SMILESO=Cc1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O
InChIInChI=1S/C16H17NO8/c18-5-8-3-7-1-2-9(4-10(7)24-15(8)22)17-12-14(21)13(20)11(6-19)25-16(12)23/h1-5,11-14,16-17,19-21,23H,6H2/t11?,12?,13-,14-,16?/m1/s1
InChIKeyKHKOMGHEYWRLDK-QAALLOGESA-N
XLogP-1.18
TPSA149.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde with MolForge

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Related Compounds

3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
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
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
CID 126591227

Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde?
The IUPAC name of 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde (CID 129087921) is 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde.
What is the SMILES notation for 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde?
The canonical SMILES for 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde is O=Cc1cc2ccc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)cc2oc1=O.
What is the InChIKey of 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde?
The InChIKey is KHKOMGHEYWRLDK-QAALLOGESA-N. The full InChI is InChI=1S/C16H17NO8/c18-5-8-3-7-1-2-9(4-10(7)24-15(8)22)17-12-14(21)13(20)11(6-19)25-16(12)23/h1-5,11-14,16-17,19-21,23H,6H2/t11?,12?,13-,14-,16?/m1/s1.
What are the key properties of 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde?
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde has a molecular weight of 351.31 g/mol, XLogP of -1.18, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde is sourced from PubChem (CID 129087921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).