methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate

C23H38O6 — CID 54727421

IUPACmethyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OC)OC1=O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,26H,3-17H2,1-2H3/t19-/m1/s1
InChIKeyMCQBNBVEUHSJKO-LJQANCHMSA-N
MW410.55 g/mol
LogP5.34
Rot. Bonds17

About methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate

methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate (PubChem CID 54727421) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
PubChem CID54727421
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OC)OC1=O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,26H,3-17H2,1-2H3/t19-/m1/s1
InChIKeyMCQBNBVEUHSJKO-LJQANCHMSA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.34
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 methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate (CID 54727421) is methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate is CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OC)OC1=O.
What is the InChIKey of methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The InChIKey is MCQBNBVEUHSJKO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,26H,3-17H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate has a molecular weight of 410.55 g/mol, XLogP of 5.34, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate is sourced from PubChem (CID 54727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).