7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one

C16H19NO7 — CID 118450127

IUPAC7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
SMILESCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H19NO7/c1-22-16-13(15(21)14(20)11(7-18)24-16)17-9-4-2-8-3-5-12(19)23-10(8)6-9/h2-6,11,13-18,20-21H,7H2,1H3/t11?,13?,14-,15-,16+/m1/s1
InChIKeyCGXWBRXJCUAMOP-LBCMLLALSA-N
MW337.33 g/mol
LogP-0.34
Rot. Bonds4

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

7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one (PubChem CID 118450127) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
PubChem CID118450127
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
SMILESCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H19NO7/c1-22-16-13(15(21)14(20)11(7-18)24-16)17-9-4-2-8-3-5-12(19)23-10(8)6-9/h2-6,11,13-18,20-21H,7H2,1H3/t11?,13?,14-,15-,16+/m1/s1
InChIKeyCGXWBRXJCUAMOP-LBCMLLALSA-N
XLogP-0.34
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
CID 126563840
7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one
CID 129088003
5-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 175827969
7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 147040543
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099810
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
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 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one (CID 118450127) is 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one is CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1Nc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one?
The InChIKey is CGXWBRXJCUAMOP-LBCMLLALSA-N. The full InChI is InChI=1S/C16H19NO7/c1-22-16-13(15(21)14(20)11(7-18)24-16)17-9-4-2-8-3-5-12(19)23-10(8)6-9/h2-6,11,13-18,20-21H,7H2,1H3/t11?,13?,14-,15-,16+/m1/s1.
What are the key properties of 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one?
7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one has a molecular weight of 337.33 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 118450127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).