(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol

C13H20O5 — CID 10658725

IUPAC(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol
SMILESCCO[C@H]1O[C@H](CO)C=C[C@@H]1[C@@H](O)/C=C\C=C\O
InChIInChI=1S/C13H20O5/c1-2-17-13-11(7-6-10(9-15)18-13)12(16)5-3-4-8-14/h3-8,10-16H,2,9H2,1H3/b5-3-,8-4+/t10-,11+,12-,13-/m0/s1
InChIKeyJUMTWUZTOIRCLX-PXBYXWMNSA-N
MW256.30 g/mol
LogP0.90
Rot. Bonds6

About (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol

(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol (PubChem CID 10658725) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol.

Molecular Properties

Compound Name(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol
PubChem CID10658725
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol
SMILESCCO[C@H]1O[C@H](CO)C=C[C@@H]1[C@@H](O)/C=C\C=C\O
InChIInChI=1S/C13H20O5/c1-2-17-13-11(7-6-10(9-15)18-13)12(16)5-3-4-8-14/h3-8,10-16H,2,9H2,1H3/b5-3-,8-4+/t10-,11+,12-,13-/m0/s1
InChIKeyJUMTWUZTOIRCLX-PXBYXWMNSA-N
XLogP0.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-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 (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol?
The IUPAC name of (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol (CID 10658725) is (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol.
What is the SMILES notation for (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol?
The canonical SMILES for (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol is CCO[C@H]1O[C@H](CO)C=C[C@@H]1[C@@H](O)/C=C\C=C\O.
What is the InChIKey of (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol?
The InChIKey is JUMTWUZTOIRCLX-PXBYXWMNSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-17-13-11(7-6-10(9-15)18-13)12(16)5-3-4-8-14/h3-8,10-16H,2,9H2,1H3/b5-3-,8-4+/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol?
(1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol has a molecular weight of 256.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5S)-5-[(2S,3R,6S)-2-ethoxy-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]penta-1,3-diene-1,5-diol is sourced from PubChem (CID 10658725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).