(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one

C11H16O3 — CID 163026514

IUPAC(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
SMILESC/C=C/C=C/[C@@H]1COC(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10-/m0/s1
InChIKeyFIOWMCUECVKUHQ-WNDJCQAESA-N
MW196.25 g/mol
LogP1.29
Rot. Bonds3

About (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one

(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one (PubChem CID 163026514) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
PubChem CID163026514
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
SMILESC/C=C/C=C/[C@@H]1COC(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10-/m0/s1
InChIKeyFIOWMCUECVKUHQ-WNDJCQAESA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The IUPAC name of (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one (CID 163026514) is (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one.
What is the SMILES notation for (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The canonical SMILES for (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one is C/C=C/C=C/[C@@H]1COC(=O)[C@H]1[C@H](C)O.
What is the InChIKey of (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The InChIKey is FIOWMCUECVKUHQ-WNDJCQAESA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10-/m0/s1.
What are the key properties of (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
(3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1S)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one is sourced from PubChem (CID 163026514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).