(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H19NO4 — CID 24854024

IUPAC(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO4/c1-14(2)9-5-3-8(4-6-9)13-12(17)11(16)10(7-15)18-13/h3-6,10-13,15-17H,7H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeyZJAHMWJGPKPJND-LPWJVIDDSA-N
MW253.30 g/mol
LogP-0.09
Rot. Bonds3

About (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 24854024) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID24854024
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO4/c1-14(2)9-5-3-8(4-6-9)13-12(17)11(16)10(7-15)18-13/h3-6,10-13,15-17H,7H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeyZJAHMWJGPKPJND-LPWJVIDDSA-N
XLogP-0.09
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 24854024) is (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZJAHMWJGPKPJND-LPWJVIDDSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(2)9-5-3-8(4-6-9)13-12(17)11(16)10(7-15)18-13/h3-6,10-13,15-17H,7H2,1-2H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 253.30 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 24854024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).