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

C18H34O4 — CID 162914320

IUPACmethyl 2-[(3R,4S,6R)-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-LISAXSMJSA-N
MW314.47 g/mol
LogP4.66
Rot. Bonds9

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

methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate (PubChem CID 162914320) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
PubChem CID162914320
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namemethyl 2-[(3R,4S,6R)-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-LISAXSMJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate (CID 162914320) is methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S,6R)-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,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is DTJLJWQVJZNNIS-LISAXSMJSA-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,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4S,6R)-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,4S,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 162914320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).