4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one

C13H16O4 — CID 146682479

IUPAC4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one
SMILESCC(=O)C=CC=CC1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C13H16O4/c1-9(14)5-3-4-6-11-8-17-13(16)12(11)7-10(2)15/h3-6,10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNEDUMFXXQFPLPQ-JTQLQIEISA-N
MW236.27 g/mol
LogP1.31
Rot. Bonds5

About 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one

4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one (PubChem CID 146682479) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one
PubChem CID146682479
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one
SMILESCC(=O)C=CC=CC1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C13H16O4/c1-9(14)5-3-4-6-11-8-17-13(16)12(11)7-10(2)15/h3-6,10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNEDUMFXXQFPLPQ-JTQLQIEISA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one?
The IUPAC name of 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one (CID 146682479) is 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one.
What is the SMILES notation for 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one?
The canonical SMILES for 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one is CC(=O)C=CC=CC1=C(C[C@H](C)O)C(=O)OC1.
What is the InChIKey of 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one?
The InChIKey is NEDUMFXXQFPLPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)5-3-4-6-11-8-17-13(16)12(11)7-10(2)15/h3-6,10,15H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one?
4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one has a molecular weight of 236.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one is sourced from PubChem (CID 146682479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).