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

C8H12O4 — CID 10855951

IUPAC[(2S,3S)-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+/m0/s1
InChIKeyHDRZOPFSVZMEOK-CAHLUQPWSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

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

[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate (PubChem CID 10855951) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate
PubChem CID10855951
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(2S,3S)-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+/m0/s1
InChIKeyHDRZOPFSVZMEOK-CAHLUQPWSA-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

(Oxolan-2-yl)methyl 2-methylbutanoate
CID 59779883
Ethyl 2-(2-oxooxolan-3-yl)acetate
CID 281855
(5-Oxooxolan-2-yl)methyl acetate
CID 13462618
[(2S)-5-oxooxolan-2-yl]methyl acetate
CID 13462620
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(5S)-5-(methoxymethyl)oxolan-2-one
CID 14768494
5-(Ethoxymethyl)oxolan-2-one
CID 15757506
(4,4-Diethyl-5-oxooxolan-2-yl)methyl propanoate
CID 76326638
(Tetrahydro-2-furyl)methyl isovalerate
CID 3022475
(3R,4R,5S)-5-(butoxymethyl)-3-fluoro-4-methyloxolan-2-one
CID 68044942
(3R)-3-fluoro-5-(methoxymethyl)-3-methyloxolan-2-one
CID 163515231
[(2S,3S,4S)-4-fluoro-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 163542637

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate (CID 10855951) is [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-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 [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is HDRZOPFSVZMEOK-CAHLUQPWSA-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+/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate?
[(2S,3S)-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 [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 10855951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).