[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate

C26H44O6 — CID 118358923

IUPAC[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C26H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)30-23-20(2)25(28)31-24(23)21-19-29-26(3,4)32-21/h21,24H,5-19H2,1-4H3/t21-,24+/m0/s1
InChIKeyDPXRJFFNHONIGN-XUZZJYLKSA-N
MW452.63 g/mol
LogP6.36
Rot. Bonds16

About [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate

[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate (PubChem CID 118358923) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate
PubChem CID118358923
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C26H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)30-23-20(2)25(28)31-24(23)21-19-29-26(3,4)32-21/h21,24H,5-19H2,1-4H3/t21-,24+/m0/s1
InChIKeyDPXRJFFNHONIGN-XUZZJYLKSA-N
XLogP6.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate?
The IUPAC name of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate (CID 118358923) is [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C(C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate?
The InChIKey is DPXRJFFNHONIGN-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)30-23-20(2)25(28)31-24(23)21-19-29-26(3,4)32-21/h21,24H,5-19H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate?
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate has a molecular weight of 452.63 g/mol, XLogP of 6.36, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate is sourced from PubChem (CID 118358923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).