(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol

C13H20O3 — CID 164608932

IUPAC(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C[C@H](C)O)[C@H]1O
InChIInChI=1S/C13H20O3/c1-3-4-8-12-13(15)11(9-16-12)7-5-6-10(2)14/h3-5,7-8,10-15H,1,6,9H2,2H3/b7-5+,8-4+/t10-,11-,12-,13+/m0/s1
InChIKeyYWZCPZKYYXANAA-PNMDUVRXSA-N
MW224.30 g/mol
LogP1.43
Rot. Bonds5

About (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol

(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol (PubChem CID 164608932) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
PubChem CID164608932
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C[C@H](C)O)[C@H]1O
InChIInChI=1S/C13H20O3/c1-3-4-8-12-13(15)11(9-16-12)7-5-6-10(2)14/h3-5,7-8,10-15H,1,6,9H2,2H3/b7-5+,8-4+/t10-,11-,12-,13+/m0/s1
InChIKeyYWZCPZKYYXANAA-PNMDUVRXSA-N
XLogP1.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol (CID 164608932) is (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol is C=C/C=C/[C@@H]1OC[C@H](/C=C/C[C@H](C)O)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol?
The InChIKey is YWZCPZKYYXANAA-PNMDUVRXSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-8-12-13(15)11(9-16-12)7-5-6-10(2)14/h3-5,7-8,10-15H,1,6,9H2,2H3/b7-5+,8-4+/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol?
(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol has a molecular weight of 224.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(E,4S)-4-hydroxypent-1-enyl]oxolan-3-ol is sourced from PubChem (CID 164608932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).