[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate

C12H18O6 — CID 135037768

IUPAC[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1CCC(C2COC(=O)O2)OC1(C)C
InChIInChI=1S/C12H18O6/c1-7(13)16-10-5-4-8(18-12(10,2)3)9-6-15-11(14)17-9/h8-10H,4-6H2,1-3H3
InChIKeyJAENJMZPRTWSHS-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.41
Rot. Bonds2

About [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate

[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate (PubChem CID 135037768) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
PubChem CID135037768
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1CCC(C2COC(=O)O2)OC1(C)C
InChIInChI=1S/C12H18O6/c1-7(13)16-10-5-4-8(18-12(10,2)3)9-6-15-11(14)17-9/h8-10H,4-6H2,1-3H3
InChIKeyJAENJMZPRTWSHS-UHFFFAOYSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11732809
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11761308
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
(4s,3Rs,7rs)-3-acetoxy-7,8-isopropylidenedioxy-4,8-dimethylnonane
CID 129812514
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
[(4S,5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate
CID 134844836
[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate
CID 134861407
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
CID 134967116
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
CID 139060293
2-Methoxy-2-methyl-6-propan-2-yl-1,7,10-trioxaspiro[4.5]decane
CID 162408664
Acetic acid, 2-(7-hydroxy-2,2,7-trimethyltetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl ester
CID 538702

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate?
The IUPAC name of [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate (CID 135037768) is [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate.
What is the SMILES notation for [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate?
The canonical SMILES for [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate is CC(=O)OC1CCC(C2COC(=O)O2)OC1(C)C.
What is the InChIKey of [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate?
The InChIKey is JAENJMZPRTWSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(13)16-10-5-4-8(18-12(10,2)3)9-6-15-11(14)17-9/h8-10H,4-6H2,1-3H3.
What are the key properties of [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate?
[2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate is sourced from PubChem (CID 135037768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).