tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate

C21H36O6 — CID 11132788

IUPACtetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O
InChIInChI=1S/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3/t17-/m1/s1
InChIKeyKJXDKQVYJVFPAV-QGZVFWFLSA-N
MW384.51 g/mol
LogP4.05
Rot. Bonds16

About tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate

tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate (PubChem CID 11132788) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nametetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate
PubChem CID11132788
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Nametetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O
InChIInChI=1S/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3/t17-/m1/s1
InChIKeyKJXDKQVYJVFPAV-QGZVFWFLSA-N
XLogP4.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate (CID 11132788) is tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate is CCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O.
What is the InChIKey of tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate?
The InChIKey is KJXDKQVYJVFPAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3/t17-/m1/s1.
What are the key properties of tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate?
tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 11132788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).