(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal

C8H10O3 — CID 101231240

IUPAC(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal
SMILESC[C@H](CC=O)[C@H]1C=CC(=O)O1
InChIInChI=1S/C8H10O3/c1-6(4-5-9)7-2-3-8(10)11-7/h2-3,5-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeyJPVLIXIHRFBQQD-RNFRBKRXSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds3

About (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal

(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal (PubChem CID 101231240) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal
PubChem CID101231240
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal
SMILESC[C@H](CC=O)[C@H]1C=CC(=O)O1
InChIInChI=1S/C8H10O3/c1-6(4-5-9)7-2-3-8(10)11-7/h2-3,5-7H,4H2,1H3/t6-,7-/m1/s1
InChIKeyJPVLIXIHRFBQQD-RNFRBKRXSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal?
The IUPAC name of (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal (CID 101231240) is (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal.
What is the SMILES notation for (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal?
The canonical SMILES for (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal is C[C@H](CC=O)[C@H]1C=CC(=O)O1.
What is the InChIKey of (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal?
The InChIKey is JPVLIXIHRFBQQD-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(4-5-9)7-2-3-8(10)11-7/h2-3,5-7H,4H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal?
(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal has a molecular weight of 154.16 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal is sourced from PubChem (CID 101231240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).