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

C14H19NO5 — CID 71744985

IUPAC(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
SMILESCc1ccccc1/C=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C14H19NO5/c1-8-4-2-3-5-9(8)6-15-11-13(18)12(17)10(7-16)20-14(11)19/h2-6,10-14,16-19H,7H2,1H3/b15-6+/t10-,11-,12-,13-,14-/m1/s1
InChIKeyBBWHQZIDVZEHGD-HKDDVOALSA-N
MW281.31 g/mol
LogP-0.79
Rot. Bonds3

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

(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol (PubChem CID 71744985) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
PubChem CID71744985
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
SMILESCc1ccccc1/C=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C14H19NO5/c1-8-4-2-3-5-9(8)6-15-11-13(18)12(17)10(7-16)20-14(11)19/h2-6,10-14,16-19H,7H2,1H3/b15-6+/t10-,11-,12-,13-,14-/m1/s1
InChIKeyBBWHQZIDVZEHGD-HKDDVOALSA-N
XLogP-0.79
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol (CID 71744985) is (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol is Cc1ccccc1/C=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol?
The InChIKey is BBWHQZIDVZEHGD-HKDDVOALSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-4-2-3-5-9(8)6-15-11-13(18)12(17)10(7-16)20-14(11)19/h2-6,10-14,16-19H,7H2,1H3/b15-6+/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol?
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol has a molecular weight of 281.31 g/mol, XLogP of -0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol is sourced from PubChem (CID 71744985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).