[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate

C19H36O5 — CID 46189710

IUPAC[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate
SMILESCCCC[C@H](CC)CC1(C)C[C@@H](CC)[C@@H]([C@H](O)COC(C)=O)OO1
InChIInChI=1S/C19H36O5/c1-6-9-10-15(7-2)11-19(5)12-16(8-3)18(23-24-19)17(21)13-22-14(4)20/h15-18,21H,6-13H2,1-5H3/t15-,16+,17+,18-,19?/m0/s1
InChIKeyAFIMBDZEPQSKCG-QTXQBRDBSA-N
MW344.49 g/mol
LogP4.02
Rot. Bonds10

About [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate

[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate (PubChem CID 46189710) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate
PubChem CID46189710
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate
SMILESCCCC[C@H](CC)CC1(C)C[C@@H](CC)[C@@H]([C@H](O)COC(C)=O)OO1
InChIInChI=1S/C19H36O5/c1-6-9-10-15(7-2)11-19(5)12-16(8-3)18(23-24-19)17(21)13-22-14(4)20/h15-18,21H,6-13H2,1-5H3/t15-,16+,17+,18-,19?/m0/s1
InChIKeyAFIMBDZEPQSKCG-QTXQBRDBSA-N
XLogP4.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate 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-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate (CID 46189710) is [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate is CCCC[C@H](CC)CC1(C)C[C@@H](CC)[C@@H]([C@H](O)COC(C)=O)OO1.
What is the InChIKey of [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate?
The InChIKey is AFIMBDZEPQSKCG-QTXQBRDBSA-N. The full InChI is InChI=1S/C19H36O5/c1-6-9-10-15(7-2)11-19(5)12-16(8-3)18(23-24-19)17(21)13-22-14(4)20/h15-18,21H,6-13H2,1-5H3/t15-,16+,17+,18-,19?/m0/s1.
What are the key properties of [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate?
[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate has a molecular weight of 344.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 46189710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).