(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid

C15H20O5 — CID 101371408

IUPAC(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@]1(C)OC(CC(C)O)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O5/c1-4-5-6-7-8-15(3)13(17)12(14(18)19)11(20-15)9-10(2)16/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)/b6-5+,8-7+/t10?,15-/m0/s1
InChIKeyLAGRHJMFPUWOOL-NXFXNEFYSA-N
MW280.32 g/mol
LogP1.98
Rot. Bonds6

About (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid

(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid (PubChem CID 101371408) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid
PubChem CID101371408
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@]1(C)OC(CC(C)O)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O5/c1-4-5-6-7-8-15(3)13(17)12(14(18)19)11(20-15)9-10(2)16/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)/b6-5+,8-7+/t10?,15-/m0/s1
InChIKeyLAGRHJMFPUWOOL-NXFXNEFYSA-N
XLogP1.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid?
The IUPAC name of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid (CID 101371408) is (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid?
The canonical SMILES for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid is CC/C=C/C=C/[C@]1(C)OC(CC(C)O)=C(C(=O)O)C1=O.
What is the InChIKey of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid?
The InChIKey is LAGRHJMFPUWOOL-NXFXNEFYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-6-7-8-15(3)13(17)12(14(18)19)11(20-15)9-10(2)16/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)/b6-5+,8-7+/t10?,15-/m0/s1.
What are the key properties of (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid?
(5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-5-methyl-4-oxofuran-3-carboxylic acid is sourced from PubChem (CID 101371408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).