methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate

C13H22O5 — CID 72713366

IUPACmethyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate
SMILESCCC1(CC)OCC[C@@H]([C@H](C(=O)OC)[C@@H]2CO2)O1
InChIInChI=1S/C13H22O5/c1-4-13(5-2)17-7-6-9(18-13)11(10-8-16-10)12(14)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyAAQNWRKVBWOHBH-DCAQKATOSA-N
MW258.31 g/mol
LogP1.50
Rot. Bonds5

About methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate

methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate (PubChem CID 72713366) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate
PubChem CID72713366
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate
SMILESCCC1(CC)OCC[C@@H]([C@H](C(=O)OC)[C@@H]2CO2)O1
InChIInChI=1S/C13H22O5/c1-4-13(5-2)17-7-6-9(18-13)11(10-8-16-10)12(14)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyAAQNWRKVBWOHBH-DCAQKATOSA-N
XLogP1.50
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate?
The IUPAC name of methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate (CID 72713366) is methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate is CCC1(CC)OCC[C@@H]([C@H](C(=O)OC)[C@@H]2CO2)O1.
What is the InChIKey of methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate?
The InChIKey is AAQNWRKVBWOHBH-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-13(5-2)17-7-6-9(18-13)11(10-8-16-10)12(14)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate?
methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-[(2R)-oxiran-2-yl]acetate is sourced from PubChem (CID 72713366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).