(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol

C11H18O3 — CID 139586334

IUPAC(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol
SMILESC=C/C=C/[C@H]1OC[C@](O)(CCC)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3/b6-5+/t9-,10-,11-/m1/s1
InChIKeyLGVYGWVIDSBECZ-QDTFPYKTSA-N
MW198.26 g/mol
LogP1.02
Rot. Bonds4

About (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol

(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol (PubChem CID 139586334) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol
PubChem CID139586334
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol
SMILESC=C/C=C/[C@H]1OC[C@](O)(CCC)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3/b6-5+/t9-,10-,11-/m1/s1
InChIKeyLGVYGWVIDSBECZ-QDTFPYKTSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aureonitol
CID 25064137
(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
(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
CID 164608932
(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
(E,2S)-4-[(2S,3R,4S)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]but-3-ene-1,2-diol
CID 164629192
(2R,3S,4R)-2-[(1E)-1,3-Butadienyl]-4-[(1E,3E)-1,3-pentadienyl]tetrahydrofuran-3-ol
CID 24764408
10,11-Dihydroxylaureonitol
CID 139591688
2-(Buta-1,3-dien-1-YL)-4-(penta-1,3-dien-1-YL)oxolan-3-OL
CID 71353983
6-Methoxy-1-propylcyclohexa-2,4-dien-1-ol
CID 154505258
(2S,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol
CID 164623701
(E,2S,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
CID 164624019
(3R,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10702711

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol (CID 139586334) is (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol is C=C/C=C/[C@H]1OC[C@](O)(CCC)[C@@H]1O.
What is the InChIKey of (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol?
The InChIKey is LGVYGWVIDSBECZ-QDTFPYKTSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3/b6-5+/t9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol?
(2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol has a molecular weight of 198.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(1E)-buta-1,3-dienyl]-4-propyloxolane-3,4-diol is sourced from PubChem (CID 139586334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).