[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate

C8H14O5 — CID 11095401

IUPAC[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)O[C@H]1CO
InChIInChI=1S/C8H14O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h6-9H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyFVWWSTYIZOWOFR-BIIVOSGPSA-N
MW190.19 g/mol
LogP-0.33
Rot. Bonds3

About [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate

[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 11095401) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID11095401
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)O[C@H]1CO
InChIInChI=1S/C8H14O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h6-9H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyFVWWSTYIZOWOFR-BIIVOSGPSA-N
XLogP-0.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
CID 131856203
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate (CID 11095401) is [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C)O[C@H]1CO.
What is the InChIKey of [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is FVWWSTYIZOWOFR-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(10)11-4-8-7(3-9)12-6(2)13-8/h6-9H,3-4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate?
[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 190.19 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 11095401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).