7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one

C17H19NO8 — CID 136669458

IUPAC7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one
SMILESCc1cc(=O)oc2c(/C=N/[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)c(O)ccc12
InChIInChI=1S/C17H19NO8/c1-7-4-12(21)26-16-8(7)2-3-10(20)9(16)5-18-13-15(23)14(22)11(6-19)25-17(13)24/h2-5,11,13-15,17,19-20,22-24H,6H2,1H3/b18-5+/t11-,13-,14-,15-,17+/m1/s1
InChIKeyHCOUDINJVMZOCG-PWHBGLSKSA-N
MW365.34 g/mol
LogP-0.97
Rot. Bonds3

About 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one

7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one (PubChem CID 136669458) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one
PubChem CID136669458
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one
SMILESCc1cc(=O)oc2c(/C=N/[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)c(O)ccc12
InChIInChI=1S/C17H19NO8/c1-7-4-12(21)26-16-8(7)2-3-10(20)9(16)5-18-13-15(23)14(22)11(6-19)25-17(13)24/h2-5,11,13-15,17,19-20,22-24H,6H2,1H3/b18-5+/t11-,13-,14-,15-,17+/m1/s1
InChIKeyHCOUDINJVMZOCG-PWHBGLSKSA-N
XLogP-0.97
TPSA152.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 137279011
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
CID 71744985
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
CID 932901
7-hydroxy-8-[(4-methoxyphenyl)iminomethyl]-4-methylchromen-2-one
CID 135799900
(2S,3R,4S,5S,6S)-3-[[4-(dimethylamino)phenyl]methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11894642
(2R,3S,4R,5S,6S)-3-[[4-(dimethylamino)phenyl]methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7301827
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
(2R,3R,4R,5S,6R)-3-(furan-2-ylmethylideneamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 101262430
4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide
CID 135486266
(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 136715091
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one (CID 136669458) is 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one is Cc1cc(=O)oc2c(/C=N/[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one?
The InChIKey is HCOUDINJVMZOCG-PWHBGLSKSA-N. The full InChI is InChI=1S/C17H19NO8/c1-7-4-12(21)26-16-8(7)2-3-10(20)9(16)5-18-13-15(23)14(22)11(6-19)25-17(13)24/h2-5,11,13-15,17,19-20,22-24H,6H2,1H3/b18-5+/t11-,13-,14-,15-,17+/m1/s1.
What are the key properties of 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one?
7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one has a molecular weight of 365.34 g/mol, XLogP of -0.97, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one is sourced from PubChem (CID 136669458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).