(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol

C13H20O4 — CID 38354300

IUPAC(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol
SMILESC/C=C/C=C/[C@H]1CO[C@@H](/C=C/[C@@H](O)CO)[C@@H]1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-10-9-17-12(13(10)16)7-6-11(15)8-14/h2-7,10-16H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12-,13+/m0/s1
InChIKeyJVSQQABVJDYESD-ZFVBRYIZSA-N
MW240.30 g/mol
LogP0.40
Rot. Bonds5

About (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol

(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol (PubChem CID 38354300) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol.

Molecular Properties

Compound Name(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol
PubChem CID38354300
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol
SMILESC/C=C/C=C/[C@H]1CO[C@@H](/C=C/[C@@H](O)CO)[C@@H]1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-10-9-17-12(13(10)16)7-6-11(15)8-14/h2-7,10-16H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12-,13+/m0/s1
InChIKeyJVSQQABVJDYESD-ZFVBRYIZSA-N
XLogP0.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol?
The IUPAC name of (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol (CID 38354300) is (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol.
What is the SMILES notation for (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol?
The canonical SMILES for (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol is C/C=C/C=C/[C@H]1CO[C@@H](/C=C/[C@@H](O)CO)[C@@H]1O.
What is the InChIKey of (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol?
The InChIKey is JVSQQABVJDYESD-ZFVBRYIZSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-10-9-17-12(13(10)16)7-6-11(15)8-14/h2-7,10-16H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12-,13+/m0/s1.
What are the key properties of (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol?
(E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol has a molecular weight of 240.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol is sourced from PubChem (CID 38354300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).