[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate

C9H16O4 — CID 10419969

IUPAC[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1COCOC1(C)C
InChIInChI=1S/C9H16O4/c1-7(10)12-5-8-4-11-6-13-9(8,2)3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyIETQRMVBXKPEOE-MRVPVSSYSA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds2

About [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate

[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate (PubChem CID 10419969) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate
PubChem CID10419969
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1COCOC1(C)C
InChIInChI=1S/C9H16O4/c1-7(10)12-5-8-4-11-6-13-9(8,2)3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyIETQRMVBXKPEOE-MRVPVSSYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-dimethyl-1,3-dioxan-5-yl)ethanol
CID 130124154
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
6-oxaspiro[2.5]octan-2-ylmethyl acetate
CID 131042123
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
CID 155766065
cyclopropylmethyl acetate
CID 538333
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
1,3-diethylcyclopentane;1,3-dioxolan-4-ylmethyl acetate
CID 90729470
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate?
The IUPAC name of [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate (CID 10419969) is [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate.
What is the SMILES notation for [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate?
The canonical SMILES for [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate is CC(=O)OC[C@H]1COCOC1(C)C.
What is the InChIKey of [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate?
The InChIKey is IETQRMVBXKPEOE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(10)12-5-8-4-11-6-13-9(8,2)3/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate?
[(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate has a molecular weight of 188.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,4-dimethyl-1,3-dioxan-5-yl]methyl acetate is sourced from PubChem (CID 10419969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).