(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H18O5S — CID 6669613

IUPAC(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C14H18O5S/c15-4-1-2-5-18-13-8-11(10-3-6-20-9-10)7-12(19-13)14(16)17/h3,6-7,9,11,13,15H,1-2,4-5,8H2,(H,16,17)/t11-,13+/m0/s1
InChIKeyJGBHYORVICJZNL-WCQYABFASA-N
MW298.36 g/mol
LogP2.34
Rot. Bonds7

About (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6669613) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6669613
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C14H18O5S/c15-4-1-2-5-18-13-8-11(10-3-6-20-9-10)7-12(19-13)14(16)17/h3,6-7,9,11,13,15H,1-2,4-5,8H2,(H,16,17)/t11-,13+/m0/s1
InChIKeyJGBHYORVICJZNL-WCQYABFASA-N
XLogP2.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6669613) is (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](c2ccsc2)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is JGBHYORVICJZNL-WCQYABFASA-N. The full InChI is InChI=1S/C14H18O5S/c15-4-1-2-5-18-13-8-11(10-3-6-20-9-10)7-12(19-13)14(16)17/h3,6-7,9,11,13,15H,1-2,4-5,8H2,(H,16,17)/t11-,13+/m0/s1.
What are the key properties of (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6669613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).