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

C18H34O4 — CID 10313564

IUPACmethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
SMILESCCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C18H34O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-/m0/s1
InChIKeyDTJLJWQVJZNNIS-LHHMISFZSA-N
MW314.47 g/mol
LogP4.66
Rot. Bonds9

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

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate (PubChem CID 10313564) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
PubChem CID10313564
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
SMILESCCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C18H34O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-/m0/s1
InChIKeyDTJLJWQVJZNNIS-LHHMISFZSA-N
XLogP4.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
CID 71439512
(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
CID 46189219
(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane
CID 46189222
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate
CID 11595797
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 11023456
methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
CID 101070279
methyl 2-[2-ethylhexyl(methyl)amino]acetate
CID 62026323
methyl 3-ethyldecanoate
CID 154021576
methyl (3R,4R)-4-[[(2R,4R)-4-ethyl-5-hydroxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10957165
methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
CID 66559750
methyl 4-ethyl-2-oxooctanoate
CID 87175100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate (CID 10313564) is methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate is CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is DTJLJWQVJZNNIS-LHHMISFZSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate has a molecular weight of 314.47 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 10313564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).