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

C13H20O4 — CID 164614667

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

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

(E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol (PubChem CID 164614667) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol.

Molecular Properties

Compound Name(E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol
PubChem CID164614667
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol
SMILESC=C/C=C/[C@H]1OC[C@@H]([C@@H](O)/C=C/[C@@H](C)O)[C@@H]1O
InChIInChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)11(15)7-6-9(2)14/h3-7,9-16H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11+,12-,13+/m1/s1
InChIKeyPVHGMVUSTUBYDL-KKEFIXOCSA-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,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol?
The IUPAC name of (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol (CID 164614667) is (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol.
What is the SMILES notation for (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol?
The canonical SMILES for (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol is C=C/C=C/[C@H]1OC[C@@H]([C@@H](O)/C=C/[C@@H](C)O)[C@@H]1O.
What is the InChIKey of (E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol?
The InChIKey is PVHGMVUSTUBYDL-KKEFIXOCSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)11(15)7-6-9(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,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol?
(E,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-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,1S,4R)-1-[(3S,4S,5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-2-ene-1,4-diol is sourced from PubChem (CID 164614667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).