[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate

C8H12O4 — CID 100952681

IUPAC[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C8H12O4/c1-5-3-8(10)12-7(5)4-11-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyHDRZOPFSVZMEOK-VDTYLAMSSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate

[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate (PubChem CID 100952681) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
PubChem CID100952681
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C8H12O4/c1-5-3-8(10)12-7(5)4-11-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyHDRZOPFSVZMEOK-VDTYLAMSSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-dioxolan-2-yl)-5-oxooxolan-2-yl]methyl acetate
CID 20816435
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate
CID 101135629
tert-butyl N-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]carbamate
CID 130763729
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate
CID 56957630
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
[2-methyl-1-(3-methyl-5-oxooxolan-2-yl)propyl] acetate
CID 155198619

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate (CID 100952681) is [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is HDRZOPFSVZMEOK-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-8(10)12-7(5)4-11-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 100952681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).