7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one

C15H19NO7 — CID 118450168

IUPAC7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
SMILESO=c1ccc2ccc(N[C@@H](CO)C(O)[C@@H](O)C(O)CO)cc2o1
InChIInChI=1S/C15H19NO7/c17-6-10(14(21)15(22)11(19)7-18)16-9-3-1-8-2-4-13(20)23-12(8)5-9/h1-5,10-11,14-19,21-22H,6-7H2/t10-,11?,14?,15-/m0/s1
InChIKeyVOKZMIGQYBJOGQ-RBJWDRSHSA-N
MW325.32 g/mol
LogP-1.36
Rot. Bonds7

About 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one

7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one (PubChem CID 118450168) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
PubChem CID118450168
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
SMILESO=c1ccc2ccc(N[C@@H](CO)C(O)[C@@H](O)C(O)CO)cc2o1
InChIInChI=1S/C15H19NO7/c17-6-10(14(21)15(22)11(19)7-18)16-9-3-1-8-2-4-13(20)23-12(8)5-9/h1-5,10-11,14-19,21-22H,6-7H2/t10-,11?,14?,15-/m0/s1
InChIKeyVOKZMIGQYBJOGQ-RBJWDRSHSA-N
XLogP-1.36
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one with MolForge

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Related Compounds

7-[[(2R)-4-fluoro-3,6-dihydroxy-5-methoxyhexan-2-yl]amino]chromen-2-one
CID 129100386
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
7-(3-methylbut-2-enylamino)chromen-2-one
CID 11974506
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
7-(2-hydroxyethyl)chromen-2-one
CID 59776471
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
7-[[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 147040543
(2-oxochromen-6-yl)carbamic acid
CID 18427920
(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563863
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 129100287

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one?
The IUPAC name of 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one (CID 118450168) is 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one.
What is the SMILES notation for 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one?
The canonical SMILES for 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one is O=c1ccc2ccc(N[C@@H](CO)C(O)[C@@H](O)C(O)CO)cc2o1.
What is the InChIKey of 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one?
The InChIKey is VOKZMIGQYBJOGQ-RBJWDRSHSA-N. The full InChI is InChI=1S/C15H19NO7/c17-6-10(14(21)15(22)11(19)7-18)16-9-3-1-8-2-4-13(20)23-12(8)5-9/h1-5,10-11,14-19,21-22H,6-7H2/t10-,11?,14?,15-/m0/s1.
What are the key properties of 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one?
7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one has a molecular weight of 325.32 g/mol, XLogP of -1.36, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one is sourced from PubChem (CID 118450168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).