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

C15H17NO6 — CID 147040543

IUPAC7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1ccc2ccc(NC3COC(CO)[C@@H](O)C3O)cc2o1
InChIInChI=1S/C15H17NO6/c17-6-12-15(20)14(19)10(7-21-12)16-9-3-1-8-2-4-13(18)22-11(8)5-9/h1-5,10,12,14-17,19-20H,6-7H2/t10?,12?,14?,15-/m1/s1
InChIKeyAZJDXSGYEQSLNR-WVJOVKCBSA-N
MW307.30 g/mol
LogP-0.31
Rot. Bonds3

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

7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 147040543) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID147040543
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1ccc2ccc(NC3COC(CO)[C@@H](O)C3O)cc2o1
InChIInChI=1S/C15H17NO6/c17-6-12-15(20)14(19)10(7-21-12)16-9-3-1-8-2-4-13(18)22-11(8)5-9/h1-5,10,12,14-17,19-20H,6-7H2/t10?,12?,14?,15-/m1/s1
InChIKeyAZJDXSGYEQSLNR-WVJOVKCBSA-N
XLogP-0.31
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CID 120061
7-(Diethylamino)-4-(hydroxymethyl)coumarin
CID 14532761
ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate
CID 4850783
7-(2-Anilinoethylamino)chromen-2-one
CID 44364166
7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide
CID 118718745
7-[(2-Hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one
CID 118726187
4-[2-Hydroxy-3-(4-methylanilino)propoxy]chromen-2-one
CID 118734251
7-Morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, monohydrochloride
CID 3041045
4-[2-Hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 118717712
7-(diethylamino)-N-(2-hydroxyethyl)-2-oxo-2h-chromene-3-carboxamide
CID 16756041
7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid 2-hydroxyethyl ester
CID 59649984

Frequently Asked Questions

What is the IUPAC name of 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 147040543) is 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1ccc2ccc(NC3COC(CO)[C@@H](O)C3O)cc2o1.
What is the InChIKey of 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is AZJDXSGYEQSLNR-WVJOVKCBSA-N. The full InChI is InChI=1S/C15H17NO6/c17-6-12-15(20)14(19)10(7-21-12)16-9-3-1-8-2-4-13(18)22-11(8)5-9/h1-5,10,12,14-17,19-20H,6-7H2/t10?,12?,14?,15-/m1/s1.
What are the key properties of 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 307.30 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 147040543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).