[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate

C16H28O8 — CID 100954975

IUPAC[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
SMILESCCOC[C@]1(COC(C)=O)CO[C@@](COCC)(COC(C)=O)CO1
InChIInChI=1S/C16H28O8/c1-5-19-7-15(9-21-13(3)17)11-24-16(12-23-15,8-20-6-2)10-22-14(4)18/h5-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyDJYYEPWSYXOGBA-HOTGVXAUSA-N
MW348.39 g/mol
LogP0.71
Rot. Bonds10

About [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate

[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate (PubChem CID 100954975) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
PubChem CID100954975
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
SMILESCCOC[C@]1(COC(C)=O)CO[C@@](COCC)(COC(C)=O)CO1
InChIInChI=1S/C16H28O8/c1-5-19-7-15(9-21-13(3)17)11-24-16(12-23-15,8-20-6-2)10-22-14(4)18/h5-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyDJYYEPWSYXOGBA-HOTGVXAUSA-N
XLogP0.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methyloxiran-2-yl)methyl acetate
CID 10103200
ethoxyethane;ethyl acetate
CID 87087849
2-(ethoxymethyl)oxiran-2-ol
CID 58975653
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
ethoxyethane;ethyl acetate;hydrate
CID 86649789
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
(2,5-diethyloxan-2-yl)methyl acetate
CID 3020670
(1-aminocyclopropyl)methyl acetate
CID 150213578
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate (CID 100954975) is [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate is CCOC[C@]1(COC(C)=O)CO[C@@](COCC)(COC(C)=O)CO1.
What is the InChIKey of [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate?
The InChIKey is DJYYEPWSYXOGBA-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28O8/c1-5-19-7-15(9-21-13(3)17)11-24-16(12-23-15,8-20-6-2)10-22-14(4)18/h5-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate?
[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate has a molecular weight of 348.39 g/mol, XLogP of 0.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate is sourced from PubChem (CID 100954975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).