3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid

C14H18O5 — CID 146683306

IUPAC3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid
SMILESC/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@]1(C)O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-11-14(2,18)9-10(13(17)19-11)7-8-12(15)16/h3-6,9,11,18H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t11-,14+/m0/s1
InChIKeyCDXNXNADIWCCQX-XHBFMNLXSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds5

About 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid

3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid (PubChem CID 146683306) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid
PubChem CID146683306
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid
SMILESC/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@]1(C)O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-11-14(2,18)9-10(13(17)19-11)7-8-12(15)16/h3-6,9,11,18H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t11-,14+/m0/s1
InChIKeyCDXNXNADIWCCQX-XHBFMNLXSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid (CID 146683306) is 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid is C/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@]1(C)O.
What is the InChIKey of 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid?
The InChIKey is CDXNXNADIWCCQX-XHBFMNLXSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-4-5-6-11-14(2,18)9-10(13(17)19-11)7-8-12(15)16/h3-6,9,11,18H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t11-,14+/m0/s1.
What are the key properties of 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid?
3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid is sourced from PubChem (CID 146683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).