(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol

C13H20O4 — CID 139591688

IUPAC(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/[C@@H](O)[C@@H](C)O)[C@H]1O
InChIInChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)6-7-11(15)9(2)14/h3-7,9-16H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11-,12+,13-/m1/s1
InChIKeyGRRMTYVEANIPCO-ZSOFTDQWSA-N
MW240.30 g/mol
LogP0.40
Rot. Bonds5

About (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol

(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol (PubChem CID 139591688) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
PubChem CID139591688
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/[C@@H](O)[C@@H](C)O)[C@H]1O
InChIInChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)6-7-11(15)9(2)14/h3-7,9-16H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11-,12+,13-/m1/s1
InChIKeyGRRMTYVEANIPCO-ZSOFTDQWSA-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,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol?
The IUPAC name of (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol (CID 139591688) is (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol.
What is the SMILES notation for (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol?
The canonical SMILES for (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol is C=C/C=C/[C@@H]1OC[C@H](/C=C/[C@@H](O)[C@@H](C)O)[C@H]1O.
What is the InChIKey of (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol?
The InChIKey is GRRMTYVEANIPCO-ZSOFTDQWSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)6-7-11(15)9(2)14/h3-7,9-16H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol?
(E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-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,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol is sourced from PubChem (CID 139591688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).