(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol

C13H17NO6 — CID 932901

IUPAC(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
SMILESOC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17NO6/c15-6-9-11(17)12(18)10(13(19)20-9)14-5-7-1-3-8(16)4-2-7/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10-,11-,12-,13-/m0/s1
InChIKeyYEGCFQGBOCFKSA-XURMZQLCSA-N
MW283.28 g/mol
LogP-1.39
Rot. Bonds3

About (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol

(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol (PubChem CID 932901) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
PubChem CID932901
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
SMILESOC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17NO6/c15-6-9-11(17)12(18)10(13(19)20-9)14-5-7-1-3-8(16)4-2-7/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10-,11-,12-,13-/m0/s1
InChIKeyYEGCFQGBOCFKSA-XURMZQLCSA-N
XLogP-1.39
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,4R,5S,6R)-3-(furan-2-ylmethylideneamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 101262430
(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
(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 136715091
(3R,4R,5R,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115878
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115877
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
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
4-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminobutan-2-one
CID 90766738
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol (CID 932901) is (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol is OC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc(O)cc2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol?
The InChIKey is YEGCFQGBOCFKSA-XURMZQLCSA-N. The full InChI is InChI=1S/C13H17NO6/c15-6-9-11(17)12(18)10(13(19)20-9)14-5-7-1-3-8(16)4-2-7/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol?
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol has a molecular weight of 283.28 g/mol, XLogP of -1.39, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol is sourced from PubChem (CID 932901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).