4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid

C19H18O6 — CID 54678467

IUPAC4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid
SMILESC#CC(OCc1ccccc1)C(C)(C)c1cc(O)c(C(=O)O)c(=O)o1
InChIInChI=1S/C19H18O6/c1-4-14(24-11-12-8-6-5-7-9-12)19(2,3)15-10-13(20)16(17(21)22)18(23)25-15/h1,5-10,14,20H,11H2,2-3H3,(H,21,22)
InChIKeyNZCNKWXZPGKPNV-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.54
Rot. Bonds6

About 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid

4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid (PubChem CID 54678467) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid
PubChem CID54678467
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid
SMILESC#CC(OCc1ccccc1)C(C)(C)c1cc(O)c(C(=O)O)c(=O)o1
InChIInChI=1S/C19H18O6/c1-4-14(24-11-12-8-6-5-7-9-12)19(2,3)15-10-13(20)16(17(21)22)18(23)25-15/h1,5-10,14,20H,11H2,2-3H3,(H,21,22)
InChIKeyNZCNKWXZPGKPNV-UHFFFAOYSA-N
XLogP2.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid?
The IUPAC name of 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid (CID 54678467) is 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid is C#CC(OCc1ccccc1)C(C)(C)c1cc(O)c(C(=O)O)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid?
The InChIKey is NZCNKWXZPGKPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-4-14(24-11-12-8-6-5-7-9-12)19(2,3)15-10-13(20)16(17(21)22)18(23)25-15/h1,5-10,14,20H,11H2,2-3H3,(H,21,22).
What are the key properties of 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid?
4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid is sourced from PubChem (CID 54678467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).