(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol

C14H21NO4 — CID 44585404

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO4/c1-9-2-4-10(5-3-9)6-15-7-11-13(17)14(18)12(8-16)19-11/h2-5,11-18H,6-8H2,1H3/t11-,12-,13-,14-/m1/s1
InChIKeyHWIODHAPLNCOGI-AAVRWANBSA-N
MW267.32 g/mol
LogP-0.43
Rot. Bonds5

About (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol (PubChem CID 44585404) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
PubChem CID44585404
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO4/c1-9-2-4-10(5-3-9)6-15-7-11-13(17)14(18)12(8-16)19-11/h2-5,11-18H,6-8H2,1H3/t11-,12-,13-,14-/m1/s1
InChIKeyHWIODHAPLNCOGI-AAVRWANBSA-N
XLogP-0.43
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol (CID 44585404) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol is Cc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol?
The InChIKey is HWIODHAPLNCOGI-AAVRWANBSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-2-4-10(5-3-9)6-15-7-11-13(17)14(18)12(8-16)19-11/h2-5,11-18H,6-8H2,1H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol has a molecular weight of 267.32 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 44585404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).