(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one

C8H12O4 — CID 10374872

IUPAC(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one
SMILESCCO[C@H]1C[C@H](C(C)=O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-3-11-7-4-6(5(2)9)8(10)12-7/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyCFNAJJFUIYOBOC-RNFRBKRXSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds3

About (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one

(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one (PubChem CID 10374872) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one
PubChem CID10374872
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one
SMILESCCO[C@H]1C[C@H](C(C)=O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-3-11-7-4-6(5(2)9)8(10)12-7/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyCFNAJJFUIYOBOC-RNFRBKRXSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R)-3-Acetyl-5-(acetyloxy)dihydro-3,4-dimethyl-2(3H)-furanone
CID 100162
4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl acetate
CID 3819935
[(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 9992569
Botryodiplodin acetate
CID 76333595
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10060954
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 15558233
[(2R,3R,4R)-4-acetyl-4-bromo-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377986
Methyl botryodiplodin
CID 121494100
(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 6712083
(3S,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 11138102
[(2R,3S,4S)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
CID 11776500
[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 11820093

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one?
The IUPAC name of (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one (CID 10374872) is (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one.
What is the SMILES notation for (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one?
The canonical SMILES for (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one is CCO[C@H]1C[C@H](C(C)=O)C(=O)O1.
What is the InChIKey of (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one?
The InChIKey is CFNAJJFUIYOBOC-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-7-4-6(5(2)9)8(10)12-7/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one?
(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-acetyl-5-ethoxyoxolan-2-one is sourced from PubChem (CID 10374872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).