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

C14H19NO7 — CID 136715091

IUPAC(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1cccc(/C=N/[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c1O
InChIInChI=1S/C14H19NO7/c1-21-8-4-2-3-7(11(8)17)5-15-10-13(19)12(18)9(6-16)22-14(10)20/h2-5,9-10,12-14,16-20H,6H2,1H3/b15-5+/t9-,10-,12-,13-,14-/m1/s1
InChIKeyWKSFYFVBFIPZJV-FCGGPDHESA-N
MW313.31 g/mol
LogP-1.38
Rot. Bonds4

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

(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 136715091) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID136715091
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCOc1cccc(/C=N/[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c1O
InChIInChI=1S/C14H19NO7/c1-21-8-4-2-3-7(11(8)17)5-15-10-13(19)12(18)9(6-16)22-14(10)20/h2-5,9-10,12-14,16-20H,6H2,1H3/b15-5+/t9-,10-,12-,13-,14-/m1/s1
InChIKeyWKSFYFVBFIPZJV-FCGGPDHESA-N
XLogP-1.38
TPSA131.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135964409
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
CID 71744985
(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 137279011
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
(2R,3R,4R,5S,6R)-3-(furan-2-ylmethylideneamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 101262430
(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
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
2-(3-hydroxypropyliminomethyl)-6-methoxyphenol
CID 136727735
2-[6-[(2-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-6-methoxyphenol
CID 136851289

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 136715091) is (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol is COc1cccc(/C=N/[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is WKSFYFVBFIPZJV-FCGGPDHESA-N. The full InChI is InChI=1S/C14H19NO7/c1-21-8-4-2-3-7(11(8)17)5-15-10-13(19)12(18)9(6-16)22-14(10)20/h2-5,9-10,12-14,16-20H,6H2,1H3/b15-5+/t9-,10-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 313.31 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 136715091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).