(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one

C21H36O4 — CID 54690056

IUPAC(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)C)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,23H,3-16H2,1-2H3/t17-/m1/s1
InChIKeyHQDSGNANBBEJJJ-QGZVFWFLSA-N
MW352.50 g/mol
LogP7.80
Rot. Bonds15

About (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one

(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54690056) has the molecular formula C21H36O4 and a molecular weight of 352.50 g/mol. Its IUPAC name is (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54690056
Molecular FormulaC21H36O4
Molecular Weight352.50 g/mol
Exact Mass352.26
IUPAC Name(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)C)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,23H,3-16H2,1-2H3/t17-/m1/s1
InChIKeyHQDSGNANBBEJJJ-QGZVFWFLSA-N
XLogP7.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity439

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 54690056) is (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)C)O.
What is the InChIKey of (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is HQDSGNANBBEJJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,23H,3-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one?
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 352.50 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54690056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).