(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol

C12H16O4 — CID 14035461

IUPAC(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
SMILESC[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO
InChIInChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1
InChIKeyMCAIMPGCWVIODY-PHTUBKJSSA-N
MW224.26 g/mol
LogP0.64
Rot. Bonds4

About (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol

(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol (PubChem CID 14035461) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
PubChem CID14035461
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
SMILESC[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO
InChIInChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1
InChIKeyMCAIMPGCWVIODY-PHTUBKJSSA-N
XLogP0.64
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol?
The IUPAC name of (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol (CID 14035461) is (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol.
What is the SMILES notation for (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol?
The canonical SMILES for (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol is C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO.
What is the InChIKey of (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol?
The InChIKey is MCAIMPGCWVIODY-PHTUBKJSSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1.
What are the key properties of (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol?
(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol has a molecular weight of 224.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol is sourced from PubChem (CID 14035461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).